Molecule SMILES: OC(C=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.35369, 1.39437, 1.04433
Dipole moment mu (Debye): 2.1202
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1144.4289
Zero-point vibrational energy (Hartree): 0.122716
Internal energy at 0 K (Hartree): -437.892236
Internal energy at 298.15 K (Hartree): -437.883483
Enthalpy at 298.15 K (Hartree): -437.882539
Free energy at 298.15 K (Hartree): -437.926057
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1629.4363050661
Atomization energy at 298.15 K (kcal/mol): -1638.1643277471
Atomization enthalpy at 298.15 K (kcal/mol): -1647.05424775
Atomization free energy at 298.15 K (kcal/mol): -1520.8967008451