Molecule SMILES: C1CC=CCC(=O)NC1
Rotational constants A, B, C (GHz): 2.20529, 1.62418, 1.19494
Dipole moment mu (Debye): 3.5833
Isotropic polarizability alpha (Bohr^3): 80.69
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1115.379
Zero-point vibrational energy (Hartree): 0.173968
Internal energy at 0 K (Hartree): -403.190225
Internal energy at 298.15 K (Hartree): -403.182076
Enthalpy at 298.15 K (Hartree): -403.181132
Free energy at 298.15 K (Hartree): -403.222859
Heat capacity at 298.15 K (cal/mol K): 32.046
Atomization energy at 0 K (kcal/mol): -1952.4176974021
Atomization energy at 298.15 K (kcal/mol): -1965.0795740041
Atomization enthalpy at 298.15 K (kcal/mol): -1976.341478027
Atomization free energy at 298.15 K (kcal/mol): -1816.6473401261