Molecule SMILES: CC1=CCCNC(=O)C1
Rotational constants A, B, C (GHz): 2.0791, 1.62881, 1.01375
Dipole moment mu (Debye): 3.6236
Isotropic polarizability alpha (Bohr^3): 82.03
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1215.28
Zero-point vibrational energy (Hartree): 0.172632
Internal energy at 0 K (Hartree): -403.200898
Internal energy at 298.15 K (Hartree): -403.192221
Enthalpy at 298.15 K (Hartree): -403.191276
Free energy at 298.15 K (Hartree): -403.234269
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -1959.115100959
Atomization energy at 298.15 K (kcal/mol): -1971.4456528091
Atomization enthalpy at 298.15 K (kcal/mol): -1982.706929323
Atomization free energy at 298.15 K (kcal/mol): -1823.807217816