Molecule SMILES: CC1(C)NC1CO
Rotational constants A, B, C (GHz): 5.0985, 1.62125, 1.47044
Dipole moment mu (Debye): 2.4163
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0719
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 897.7886
Zero-point vibrational energy (Hartree): 0.159218
Internal energy at 0 K (Hartree): -326.954795
Internal energy at 298.15 K (Hartree): -326.946552
Enthalpy at 298.15 K (Hartree): -326.945608
Free energy at 298.15 K (Hartree): -326.987117
Heat capacity at 298.15 K (cal/mol K): 30.22
Atomization energy at 0 K (kcal/mol): -1612.379355428
Atomization energy at 298.15 K (kcal/mol): -1623.203885678
Atomization enthalpy at 298.15 K (kcal/mol): -1633.281052709
Atomization free energy at 298.15 K (kcal/mol): -1494.667452154