Molecule SMILES: CC1CN(C1C)C(C)=O
Rotational constants A, B, C (GHz): 2.82042, 1.17608, 0.90461
Dipole moment mu (Debye): 3.7585
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2634
Electronic spatial extent r2 (Bohr^2): 1365.4116
Zero-point vibrational energy (Hartree): 0.192573
Internal energy at 0 K (Hartree): -404.381923
Internal energy at 298.15 K (Hartree): -404.371528
Enthalpy at 298.15 K (Hartree): -404.370584
Free energy at 298.15 K (Hartree): -404.417897
Heat capacity at 298.15 K (cal/mol K): 37.171
Atomization energy at 0 K (kcal/mol): -2072.36729777
Atomization energy at 298.15 K (kcal/mol): -2085.3968946461
Atomization enthalpy at 298.15 K (kcal/mol): -2097.844790679
Atomization free energy at 298.15 K (kcal/mol): -1925.321858782