Molecule SMILES: CC1C2N1CC21COC1
Rotational constants A, B, C (GHz): 4.06824, 1.06089, 0.9888
Dipole moment mu (Debye): 1.2105
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2984
Electronic spatial extent r2 (Bohr^2): 1272.7179
Zero-point vibrational energy (Hartree): 0.170929
Internal energy at 0 K (Hartree): -403.078985
Internal energy at 298.15 K (Hartree): -403.070625
Enthalpy at 298.15 K (Hartree): -403.069681
Free energy at 298.15 K (Hartree): -403.112271
Heat capacity at 298.15 K (cal/mol K): 31.673
Atomization energy at 0 K (kcal/mol): -1882.613596242
Atomization energy at 298.15 K (kcal/mol): -1895.1430684451
Atomization enthalpy at 298.15 K (kcal/mol): -1906.404972468
Atomization free energy at 298.15 K (kcal/mol): -1747.2523748341