Molecule SMILES: CC1(CO1)C(=O)C#N
Rotational constants A, B, C (GHz): 3.22156, 1.94766, 1.3361
Dipole moment mu (Debye): 4.0202
Isotropic polarizability alpha (Bohr^3): 59.87
HOMO energy (Hartree): -0.2944
LUMO energy (Hartree): -0.0956
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 878.5823
Zero-point vibrational energy (Hartree): 0.093007
Internal energy at 0 K (Hartree): -398.596642
Internal energy at 298.15 K (Hartree): -398.588665
Enthalpy at 298.15 K (Hartree): -398.587721
Free energy at 298.15 K (Hartree): -398.62932
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1348.139080582
Atomization energy at 298.15 K (kcal/mol): -1354.687764506
Atomization enthalpy at 298.15 K (kcal/mol): -1361.799324003
Atomization free energy at 298.15 K (kcal/mol): -1261.380313751