Molecule SMILES: CC1=CCN(C1)CC=O
Rotational constants A, B, C (GHz): 3.73465, 0.86447, 0.7287
Dipole moment mu (Debye): 3.0331
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1911
Electronic spatial extent r2 (Bohr^2): 1550.7
Zero-point vibrational energy (Hartree): 0.169153
Internal energy at 0 K (Hartree): -403.156853
Internal energy at 298.15 K (Hartree): -403.147422
Enthalpy at 298.15 K (Hartree): -403.146478
Free energy at 298.15 K (Hartree): -403.191944
Heat capacity at 298.15 K (cal/mol K): 33.804
Atomization energy at 0 K (kcal/mol): -1931.4764670541
Atomization energy at 298.15 K (kcal/mol): -1943.3338771181
Atomization enthalpy at 298.15 K (kcal/mol): -1954.595781141
Atomization free energy at 298.15 K (kcal/mol): -1797.247899391