Molecule SMILES: CC12CCCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.21526, 1.83484, 1.30773
Dipole moment mu (Debye): 2.9358
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0312
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1060.1586
Zero-point vibrational energy (Hartree): 0.172452
Internal energy at 0 K (Hartree): -403.182591
Internal energy at 298.15 K (Hartree): -403.174559
Enthalpy at 298.15 K (Hartree): -403.173615
Free energy at 298.15 K (Hartree): -403.214825
Heat capacity at 298.15 K (cal/mol K): 31.966
Atomization energy at 0 K (kcal/mol): -1947.6272936961
Atomization energy at 298.15 K (kcal/mol): -1960.3625888511
Atomization enthalpy at 298.15 K (kcal/mol): -1971.624492874
Atomization free energy at 298.15 K (kcal/mol): -1811.6059328201