Molecule SMILES: CC1C(CC#N)C1(C)O
Rotational constants A, B, C (GHz): 2.7308, 0.98986, 0.90756
Dipole moment mu (Debye): 4.5948
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1376.3383
Zero-point vibrational energy (Hartree): 0.168437
Internal energy at 0 K (Hartree): -403.153725
Internal energy at 298.15 K (Hartree): -403.143433
Enthalpy at 298.15 K (Hartree): -403.142489
Free energy at 298.15 K (Hartree): -403.189104
Heat capacity at 298.15 K (cal/mol K): 37.461
Atomization energy at 0 K (kcal/mol): -1929.513618902
Atomization energy at 298.15 K (kcal/mol): -1940.8307437171
Atomization enthalpy at 298.15 K (kcal/mol): -1952.09264774
Atomization free energy at 298.15 K (kcal/mol): -1795.4657738311