Molecule SMILES: CCCC1=CC(=O)NC1
Rotational constants A, B, C (GHz): 4.97381, 0.74045, 0.68204
Dipole moment mu (Debye): 4.7651
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1681.1442
Zero-point vibrational energy (Hartree): 0.171306
Internal energy at 0 K (Hartree): -403.210087
Internal energy at 298.15 K (Hartree): -403.200631
Enthalpy at 298.15 K (Hartree): -403.199687
Free energy at 298.15 K (Hartree): -403.245451
Heat capacity at 298.15 K (cal/mol K): 34.008
Atomization energy at 0 K (kcal/mol): -1964.8812811601
Atomization energy at 298.15 K (kcal/mol): -1976.7230034991
Atomization enthalpy at 298.15 K (kcal/mol): -1987.984907522
Atomization free energy at 298.15 K (kcal/mol): -1830.8240234541