Molecule SMILES: CCC12CCC1C(=N)O2
Rotational constants A, B, C (GHz): 2.68139, 1.40507, 1.08894
Dipole moment mu (Debye): 2.979
Isotropic polarizability alpha (Bohr^3): 80.46
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1186.3171
Zero-point vibrational energy (Hartree): 0.17106
Internal energy at 0 K (Hartree): -403.147056
Internal energy at 298.15 K (Hartree): -403.138442
Enthalpy at 298.15 K (Hartree): -403.137498
Free energy at 298.15 K (Hartree): -403.180406
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1925.3287613811
Atomization energy at 298.15 K (kcal/mol): -1937.6988462981
Atomization enthalpy at 298.15 K (kcal/mol): -1948.960750321
Atomization free energy at 298.15 K (kcal/mol): -1790.0077005491