Molecule SMILES: CC1OCC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.79043, 1.23018, 1.04596
Dipole moment mu (Debye): 2.3984
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1161.2904
Zero-point vibrational energy (Hartree): 0.122633
Internal energy at 0 K (Hartree): -437.883589
Internal energy at 298.15 K (Hartree): -437.874625
Enthalpy at 298.15 K (Hartree): -437.87368
Free energy at 298.15 K (Hartree): -437.918701
Heat capacity at 298.15 K (cal/mol K): 31.042
Atomization energy at 0 K (kcal/mol): -1624.010234743
Atomization energy at 298.15 K (kcal/mol): -1632.6058530251
Atomization enthalpy at 298.15 K (kcal/mol): -1641.495145519
Atomization free energy at 298.15 K (kcal/mol): -1516.280744641