Molecule SMILES: CC1(O)C2CC2C1C#N
Rotational constants A, B, C (GHz): 2.24131, 1.60455, 1.26821
Dipole moment mu (Debye): 3.0788
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1062.2797
Zero-point vibrational energy (Hartree): 0.146678
Internal energy at 0 K (Hartree): -401.936566
Internal energy at 298.15 K (Hartree): -401.927965
Enthalpy at 298.15 K (Hartree): -401.927021
Free energy at 298.15 K (Hartree): -401.969384
Heat capacity at 298.15 K (cal/mol K): 33.199
Atomization energy at 0 K (kcal/mol): -1793.5870118851
Atomization energy at 298.15 K (kcal/mol): -1804.188148931
Atomization enthalpy at 298.15 K (kcal/mol): -1814.264060944
Atomization free energy at 298.15 K (kcal/mol): -1671.303078037