Molecule SMILES: O=C1C2CC1(CC#N)O2
Rotational constants A, B, C (GHz): 2.90534, 1.35105, 1.12882
Dipole moment mu (Debye): 5.9825
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1069.2111
Zero-point vibrational energy (Hartree): 0.099463
Internal energy at 0 K (Hartree): -436.636588
Internal energy at 298.15 K (Hartree): -436.628767
Enthalpy at 298.15 K (Hartree): -436.627822
Free energy at 298.15 K (Hartree): -436.66974
Heat capacity at 298.15 K (cal/mol K): 28.283
Atomization energy at 0 K (kcal/mol): -1469.3575041481
Atomization energy at 298.15 K (kcal/mol): -1476.8932597291
Atomization enthalpy at 298.15 K (kcal/mol): -1484.596560213
Atomization free energy at 298.15 K (kcal/mol): -1373.769058178