Molecule SMILES: CC1C=CC2C(O)CN12
Rotational constants A, B, C (GHz): 3.06399, 1.40822, 1.18076
Dipole moment mu (Debye): 1.06
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1114.7438
Zero-point vibrational energy (Hartree): 0.171849
Internal energy at 0 K (Hartree): -403.125567
Internal energy at 298.15 K (Hartree): -403.117289
Enthalpy at 298.15 K (Hartree): -403.116345
Free energy at 298.15 K (Hartree): -403.15816
Heat capacity at 298.15 K (cal/mol K): 32.458
Atomization energy at 0 K (kcal/mol): -1911.8442204801
Atomization energy at 298.15 K (kcal/mol): -1924.4251484211
Atomization enthalpy at 298.15 K (kcal/mol): -1935.687052444
Atomization free energy at 298.15 K (kcal/mol): -1776.0481353351