Molecule SMILES: CC1C=CC2(CN2)C1O
Rotational constants A, B, C (GHz): 3.04848, 1.37485, 1.11685
Dipole moment mu (Debye): 2.0601
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0157
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1155.0154
Zero-point vibrational energy (Hartree): 0.171232
Internal energy at 0 K (Hartree): -403.126476
Internal energy at 298.15 K (Hartree): -403.117822
Enthalpy at 298.15 K (Hartree): -403.116878
Free energy at 298.15 K (Hartree): -403.159452
Heat capacity at 298.15 K (cal/mol K): 33.869
Atomization energy at 0 K (kcal/mol): -1912.4146261611
Atomization energy at 298.15 K (kcal/mol): -1924.7596107181
Atomization enthalpy at 298.15 K (kcal/mol): -1936.021514741
Atomization free energy at 298.15 K (kcal/mol): -1776.8588769631