Molecule SMILES: CC12CC1CC(=N)O2
Rotational constants A, B, C (GHz): 3.90295, 1.85113, 1.50355
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 881.624
Zero-point vibrational energy (Hartree): 0.142866
Internal energy at 0 K (Hartree): -363.878529
Internal energy at 298.15 K (Hartree): -363.87134
Enthalpy at 298.15 K (Hartree): -363.870396
Free energy at 298.15 K (Hartree): -363.909746
Heat capacity at 298.15 K (cal/mol K): 28.061
Atomization energy at 0 K (kcal/mol): -1661.0163230001
Atomization energy at 298.15 K (kcal/mol): -1671.614322501
Atomization enthalpy at 298.15 K (kcal/mol): -1681.097866018
Atomization free energy at 298.15 K (kcal/mol): -1546.8548656481