Molecule SMILES: CC(C#N)C1C2CC1O2
Rotational constants A, B, C (GHz): 3.07463, 1.14315, 0.97765
Dipole moment mu (Debye): 3.8241
Isotropic polarizability alpha (Bohr^3): 75.99
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2822
Electronic spatial extent r2 (Bohr^2): 1236.3278
Zero-point vibrational energy (Hartree): 0.1473
Internal energy at 0 K (Hartree): -401.88907
Internal energy at 298.15 K (Hartree): -401.880752
Enthalpy at 298.15 K (Hartree): -401.879808
Free energy at 298.15 K (Hartree): -401.922685
Heat capacity at 298.15 K (cal/mol K): 31.105
Atomization energy at 0 K (kcal/mol): -1763.782844421
Atomization energy at 298.15 K (kcal/mol): -1774.561566514
Atomization enthalpy at 298.15 K (kcal/mol): -1784.637478527
Atomization free energy at 298.15 K (kcal/mol): -1641.999035246