Molecule SMILES: CC1=CCN(C1)C=O
Rotational constants A, B, C (GHz): 6.04262, 1.24614, 1.0533
Dipole moment mu (Debye): 4.4375
Isotropic polarizability alpha (Bohr^3): 72.49
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1099.986
Zero-point vibrational energy (Hartree): 0.14252
Internal energy at 0 K (Hartree): -363.905923
Internal energy at 298.15 K (Hartree): -363.897966
Enthalpy at 298.15 K (Hartree): -363.897022
Free energy at 298.15 K (Hartree): -363.938724
Heat capacity at 298.15 K (cal/mol K): 28.464
Atomization energy at 0 K (kcal/mol): -1678.206304546
Atomization energy at 298.15 K (kcal/mol): -1688.322377135
Atomization enthalpy at 298.15 K (kcal/mol): -1697.805920652
Atomization free energy at 298.15 K (kcal/mol): -1565.03882145