Molecule SMILES: CCCC1=CCC(=O)N1
Rotational constants A, B, C (GHz): 4.08351, 0.80779, 0.70984
Dipole moment mu (Debye): 3.7687
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1627.9738
Zero-point vibrational energy (Hartree): 0.170774
Internal energy at 0 K (Hartree): -403.21082
Internal energy at 298.15 K (Hartree): -403.20147
Enthalpy at 298.15 K (Hartree): -403.200526
Free energy at 298.15 K (Hartree): -403.245679
Heat capacity at 298.15 K (cal/mol K): 34.376
Atomization energy at 0 K (kcal/mol): -1965.3412452571
Atomization energy at 298.15 K (kcal/mol): -1977.2494835501
Atomization enthalpy at 298.15 K (kcal/mol): -1988.511387573
Atomization free energy at 298.15 K (kcal/mol): -1830.9670955061