Molecule SMILES: OC1CCC(NC=O)=C1
Rotational constants A, B, C (GHz): 4.0594, 0.93232, 0.82115
Dipole moment mu (Debye): 2.7045
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 1381.6541
Zero-point vibrational energy (Hartree): 0.148435
Internal energy at 0 K (Hartree): -439.125211
Internal energy at 298.15 K (Hartree): -439.116449
Enthalpy at 298.15 K (Hartree): -439.115505
Free energy at 298.15 K (Hartree): -439.159484
Heat capacity at 298.15 K (cal/mol K): 32.195
Atomization energy at 0 K (kcal/mol): -1775.287594427
Atomization energy at 298.15 K (kcal/mol): -1785.787075015
Atomization enthalpy at 298.15 K (kcal/mol): -1795.862987028
Atomization free energy at 298.15 K (kcal/mol): -1653.6606625021