Molecule SMILES: CC1(C)C2C(O)CN12
Rotational constants A, B, C (GHz): 3.51439, 1.72744, 1.54561
Dipole moment mu (Debye): 1.6531
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 922.7315
Zero-point vibrational energy (Hartree): 0.164694
Internal energy at 0 K (Hartree): -365.016692
Internal energy at 298.15 K (Hartree): -365.008453
Enthalpy at 298.15 K (Hartree): -365.007508
Free energy at 298.15 K (Hartree): -365.048549
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -1747.372229053
Atomization energy at 298.15 K (kcal/mol): -1759.088449592
Atomization enthalpy at 298.15 K (kcal/mol): -1769.75735761
Atomization free energy at 298.15 K (kcal/mol): -1620.241415689