Molecule SMILES: CCCC12NC1CC2=O
Rotational constants A, B, C (GHz): 3.04487, 1.06002, 0.86957
Dipole moment mu (Debye): 3.4487
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1397.0039
Zero-point vibrational energy (Hartree): 0.169895
Internal energy at 0 K (Hartree): -403.128923
Internal energy at 298.15 K (Hartree): -403.119714
Enthalpy at 298.15 K (Hartree): -403.11877
Free energy at 298.15 K (Hartree): -403.163531
Heat capacity at 298.15 K (cal/mol K): 33.987
Atomization energy at 0 K (kcal/mol): -1913.950140684
Atomization energy at 298.15 K (kcal/mol): -1925.946857746
Atomization enthalpy at 298.15 K (kcal/mol): -1937.208761769
Atomization free energy at 298.15 K (kcal/mol): -1779.418486174