Molecule SMILES: CC12CC1(O)CC1NC21
Rotational constants A, B, C (GHz): 2.41565, 1.79487, 1.38892
Dipole moment mu (Debye): 2.4098
Isotropic polarizability alpha (Bohr^3): 78.3
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1018.0319
Zero-point vibrational energy (Hartree): 0.171677
Internal energy at 0 K (Hartree): -403.12274
Internal energy at 298.15 K (Hartree): -403.114527
Enthalpy at 298.15 K (Hartree): -403.113582
Free energy at 298.15 K (Hartree): -403.154764
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1910.0702525371
Atomization energy at 298.15 K (kcal/mol): -1922.691968563
Atomization enthalpy at 298.15 K (kcal/mol): -1933.953245077
Atomization free energy at 298.15 K (kcal/mol): -1773.917114771