Molecule SMILES: CC1C2C=CC(O)CN12
Rotational constants A, B, C (GHz): 2.84993, 1.33161, 1.19014
Dipole moment mu (Debye): 1.777
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2113
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1137.0559
Zero-point vibrational energy (Hartree): 0.17173
Internal energy at 0 K (Hartree): -403.122022
Internal energy at 298.15 K (Hartree): -403.113568
Enthalpy at 298.15 K (Hartree): -403.112624
Free energy at 298.15 K (Hartree): -403.154822
Heat capacity at 298.15 K (cal/mol K): 33.147
Atomization energy at 0 K (kcal/mol): -1909.6197010751
Atomization energy at 298.15 K (kcal/mol): -1922.0901874321
Atomization enthalpy at 298.15 K (kcal/mol): -1933.352091455
Atomization free energy at 298.15 K (kcal/mol): -1773.9535102931