Molecule SMILES: O=C1COCC(C1)C#N
Rotational constants A, B, C (GHz): 2.3764, 1.4597, 1.17698
Dipole moment mu (Debye): 5.1785
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): -0.0419
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1078.4597
Zero-point vibrational energy (Hartree): 0.124912
Internal energy at 0 K (Hartree): -437.914614
Internal energy at 298.15 K (Hartree): -437.906639
Enthalpy at 298.15 K (Hartree): -437.905695
Free energy at 298.15 K (Hartree): -437.947682
Heat capacity at 298.15 K (cal/mol K): 29.296
Atomization energy at 0 K (kcal/mol): -1643.478701468
Atomization energy at 298.15 K (kcal/mol): -1652.694926151
Atomization enthalpy at 298.15 K (kcal/mol): -1661.584846154
Atomization free energy at 298.15 K (kcal/mol): -1534.46658297