Molecule SMILES: CC(CN1CC1)NC=O
Rotational constants A, B, C (GHz): 3.25636, 0.86593, 0.75767
Dipole moment mu (Debye): 4.35
Isotropic polarizability alpha (Bohr^3): 81.58
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1552.7374
Zero-point vibrational energy (Hartree): 0.182133
Internal energy at 0 K (Hartree): -420.404511
Internal energy at 298.15 K (Hartree): -420.394733
Enthalpy at 298.15 K (Hartree): -420.393789
Free energy at 298.15 K (Hartree): -420.439914
Heat capacity at 298.15 K (cal/mol K): 35.452
Atomization energy at 0 K (kcal/mol): -1937.9372997181
Atomization energy at 298.15 K (kcal/mol): -1950.464889394
Atomization enthalpy at 298.15 K (kcal/mol): -1962.319789422
Atomization free energy at 298.15 K (kcal/mol): -1796.910927058