Molecule SMILES: CCC(=O)N1CCC=C1
Rotational constants A, B, C (GHz): 4.09695, 0.99776, 0.8185
Dipole moment mu (Debye): 3.0028
Isotropic polarizability alpha (Bohr^3): 85.34
HOMO energy (Hartree): -0.2047
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1429.0012
Zero-point vibrational energy (Hartree): 0.171307
Internal energy at 0 K (Hartree): -403.199902
Internal energy at 298.15 K (Hartree): -403.19057
Enthalpy at 298.15 K (Hartree): -403.189626
Free energy at 298.15 K (Hartree): -403.235018
Heat capacity at 298.15 K (cal/mol K): 33.457
Atomization energy at 0 K (kcal/mol): -1958.490101995
Atomization energy at 298.15 K (kcal/mol): -1970.40963545
Atomization enthalpy at 298.15 K (kcal/mol): -1981.671539473
Atomization free energy at 298.15 K (kcal/mol): -1824.2772220571