Molecule SMILES: O=CC12CC1OC2C#N
Rotational constants A, B, C (GHz): 2.31052, 1.53678, 1.15414
Dipole moment mu (Debye): 4.6678
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0493
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1054.4285
Zero-point vibrational energy (Hartree): 0.099602
Internal energy at 0 K (Hartree): -436.655129
Internal energy at 298.15 K (Hartree): -436.647307
Enthalpy at 298.15 K (Hartree): -436.646363
Free energy at 298.15 K (Hartree): -436.687952
Heat capacity at 298.15 K (cal/mol K): 28.215
Atomization energy at 0 K (kcal/mol): -1480.9921485171
Atomization energy at 298.15 K (kcal/mol): -1488.5272765891
Atomization enthalpy at 298.15 K (kcal/mol): -1496.231204582
Atomization free energy at 298.15 K (kcal/mol): -1385.1972520861