Molecule SMILES: O=CC1COC1CC#N
Rotational constants A, B, C (GHz): 2.75541, 1.15133, 0.8649
Dipole moment mu (Debye): 5.7994
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2717
LUMO energy (Hartree): -0.0505
HOMO-LUMO gap (Hartree): 0.2212
Electronic spatial extent r2 (Bohr^2): 1277.6485
Zero-point vibrational energy (Hartree): 0.122757
Internal energy at 0 K (Hartree): -437.881382
Internal energy at 298.15 K (Hartree): -437.872481
Enthalpy at 298.15 K (Hartree): -437.871537
Free energy at 298.15 K (Hartree): -437.91675
Heat capacity at 298.15 K (cal/mol K): 30.302
Atomization energy at 0 K (kcal/mol): -1622.62532238
Atomization energy at 298.15 K (kcal/mol): -1631.260473729
Atomization enthalpy at 298.15 K (kcal/mol): -1640.150393732
Atomization free energy at 298.15 K (kcal/mol): -1515.056474582