Molecule SMILES: CC1(O)C2CC1C2C#N
Rotational constants A, B, C (GHz): 2.98212, 1.49902, 1.14246
Dipole moment mu (Debye): 5.1902
Isotropic polarizability alpha (Bohr^3): 77.4
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1083.0852
Zero-point vibrational energy (Hartree): 0.147268
Internal energy at 0 K (Hartree): -401.908442
Internal energy at 298.15 K (Hartree): -401.900155
Enthalpy at 298.15 K (Hartree): -401.899211
Free energy at 298.15 K (Hartree): -401.940832
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1775.938948769
Atomization energy at 298.15 K (kcal/mol): -1786.737123641
Atomization enthalpy at 298.15 K (kcal/mol): -1796.813035654
Atomization free energy at 298.15 K (kcal/mol): -1653.386441069