Molecule SMILES: CC1(C#N)C2CC1C2O
Rotational constants A, B, C (GHz): 2.28549, 1.94624, 1.21367
Dipole moment mu (Debye): 4.7104
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2708
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1034.4484
Zero-point vibrational energy (Hartree): 0.147276
Internal energy at 0 K (Hartree): -401.904266
Internal energy at 298.15 K (Hartree): -401.895835
Enthalpy at 298.15 K (Hartree): -401.894891
Free energy at 298.15 K (Hartree): -401.936856
Heat capacity at 298.15 K (cal/mol K): 32.465
Atomization energy at 0 K (kcal/mol): -1773.318471185
Atomization energy at 298.15 K (kcal/mol): -1784.026284761
Atomization enthalpy at 298.15 K (kcal/mol): -1794.102196774
Atomization free energy at 298.15 K (kcal/mol): -1650.891465285