Molecule SMILES: CC1CN(C)C1(C)C=O
Rotational constants A, B, C (GHz): 1.87026, 1.51932, 1.33914
Dipole moment mu (Debye): 1.7634
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2108
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 1172.3848
Zero-point vibrational energy (Hartree): 0.191161
Internal energy at 0 K (Hartree): -404.338626
Internal energy at 298.15 K (Hartree): -404.328304
Enthalpy at 298.15 K (Hartree): -404.32736
Free energy at 298.15 K (Hartree): -404.373586
Heat capacity at 298.15 K (cal/mol K): 37.82
Atomization energy at 0 K (kcal/mol): -2045.198040597
Atomization energy at 298.15 K (kcal/mol): -2058.2734456301
Atomization enthalpy at 298.15 K (kcal/mol): -2070.721341663
Atomization free energy at 298.15 K (kcal/mol): -1897.516307483