Molecule SMILES: CC(=O)NC1CCC=C1
Rotational constants A, B, C (GHz): 4.26619, 0.82988, 0.80692
Dipole moment mu (Debye): 3.4557
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1515.3522
Zero-point vibrational energy (Hartree): 0.171234
Internal energy at 0 K (Hartree): -403.201226
Internal energy at 298.15 K (Hartree): -403.191772
Enthalpy at 298.15 K (Hartree): -403.190828
Free energy at 298.15 K (Hartree): -403.237936
Heat capacity at 298.15 K (cal/mol K): 33.738
Atomization energy at 0 K (kcal/mol): -1959.320923911
Atomization energy at 298.15 K (kcal/mol): -1971.163901268
Atomization enthalpy at 298.15 K (kcal/mol): -1982.425805291
Atomization free energy at 298.15 K (kcal/mol): -1826.108293319