Molecule SMILES: CC1(C)CC2NC2C1O
Rotational constants A, B, C (GHz): 2.39364, 1.61572, 1.31695
Dipole moment mu (Debye): 2.8802
Isotropic polarizability alpha (Bohr^3): 80.42
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1091.4666
Zero-point vibrational energy (Hartree): 0.19513
Internal energy at 0 K (Hartree): -404.339922
Internal energy at 298.15 K (Hartree): -404.331228
Enthalpy at 298.15 K (Hartree): -404.330284
Free energy at 298.15 K (Hartree): -404.372583
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -2046.011292261
Atomization energy at 298.15 K (kcal/mol): -2060.1082819461
Atomization enthalpy at 298.15 K (kcal/mol): -2072.556177979
Atomization free energy at 298.15 K (kcal/mol): -1896.8869159561