Molecule SMILES: CC1CC2NC2C1(C)O
Rotational constants A, B, C (GHz): 2.09998, 1.70384, 1.28834
Dipole moment mu (Debye): 0.5457
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1113.3502
Zero-point vibrational energy (Hartree): 0.194266
Internal energy at 0 K (Hartree): -404.336952
Internal energy at 298.15 K (Hartree): -404.327844
Enthalpy at 298.15 K (Hartree): -404.3269
Free energy at 298.15 K (Hartree): -404.370184
Heat capacity at 298.15 K (cal/mol K): 36.267
Atomization energy at 0 K (kcal/mol): -2044.147590531
Atomization energy at 298.15 K (kcal/mol): -2057.9847914901
Atomization enthalpy at 298.15 K (kcal/mol): -2070.432687523
Atomization free energy at 298.15 K (kcal/mol): -1895.381521865