Molecule SMILES: C1CC=CN(C1)C=O
Rotational constants A, B, C (GHz): 4.56917, 1.52375, 1.19702
Dipole moment mu (Debye): 3.9006
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 990.95
Zero-point vibrational energy (Hartree): 0.144888
Internal energy at 0 K (Hartree): -363.910008
Internal energy at 298.15 K (Hartree): -363.902929
Enthalpy at 298.15 K (Hartree): -363.901985
Free energy at 298.15 K (Hartree): -363.941371
Heat capacity at 298.15 K (cal/mol K): 26.895
Atomization energy at 0 K (kcal/mol): -1680.769678811
Atomization energy at 298.15 K (kcal/mol): -1691.436704302
Atomization enthalpy at 298.15 K (kcal/mol): -1700.920247819
Atomization free energy at 298.15 K (kcal/mol): -1566.699837773