Molecule SMILES: CC1(C)OC1C(=O)C#N
Rotational constants A, B, C (GHz): 2.93897, 1.07104, 0.95762
Dipole moment mu (Debye): 3.8332
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2932
LUMO energy (Hartree): -0.098
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1268.7988
Zero-point vibrational energy (Hartree): 0.120709
Internal energy at 0 K (Hartree): -437.890136
Internal energy at 298.15 K (Hartree): -437.880706
Enthalpy at 298.15 K (Hartree): -437.879762
Free energy at 298.15 K (Hartree): -437.924762
Heat capacity at 298.15 K (cal/mol K): 33.248
Atomization energy at 0 K (kcal/mol): -1628.1185361661
Atomization energy at 298.15 K (kcal/mol): -1636.421735254
Atomization enthalpy at 298.15 K (kcal/mol): -1645.3116552571
Atomization free energy at 298.15 K (kcal/mol): -1520.08407669