Molecule SMILES: CC1(C)C2CN2CC1O
Rotational constants A, B, C (GHz): 2.0998, 1.71483, 1.4958
Dipole moment mu (Debye): 1.5235
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1058.9979
Zero-point vibrational energy (Hartree): 0.194432
Internal energy at 0 K (Hartree): -404.332902
Internal energy at 298.15 K (Hartree): -404.32395
Enthalpy at 298.15 K (Hartree): -404.323006
Free energy at 298.15 K (Hartree): -404.365511
Heat capacity at 298.15 K (cal/mol K): 35.867
Atomization energy at 0 K (kcal/mol): -2041.606179081
Atomization energy at 298.15 K (kcal/mol): -2055.5412714441
Atomization enthalpy at 298.15 K (kcal/mol): -2067.989167477
Atomization free energy at 298.15 K (kcal/mol): -1892.4491723081