Molecule SMILES: CC1=CCCN(C1=O)C
Rotational constants A, B, C (GHz): 2.24232, 1.73079, 1.0177
Dipole moment mu (Debye): 3.5616
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1197.439
Zero-point vibrational energy (Hartree): 0.171753
Internal energy at 0 K (Hartree): -403.206909
Internal energy at 298.15 K (Hartree): -403.197767
Enthalpy at 298.15 K (Hartree): -403.196823
Free energy at 298.15 K (Hartree): -403.240667
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -1962.887057558
Atomization energy at 298.15 K (kcal/mol): -1974.9258177231
Atomization enthalpy at 298.15 K (kcal/mol): -1986.187721746
Atomization free energy at 298.15 K (kcal/mol): -1827.822020398