Molecule SMILES: CCN1C2C=CC(O)C12
Rotational constants A, B, C (GHz): 2.50912, 1.44595, 1.24944
Dipole moment mu (Debye): 2.3456
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): -0.0027
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1121.7822
Zero-point vibrational energy (Hartree): 0.170852
Internal energy at 0 K (Hartree): -403.115491
Internal energy at 298.15 K (Hartree): -403.10675
Enthalpy at 298.15 K (Hartree): -403.105806
Free energy at 298.15 K (Hartree): -403.148869
Heat capacity at 298.15 K (cal/mol K): 33.475
Atomization energy at 0 K (kcal/mol): -1905.5214397961
Atomization energy at 298.15 K (kcal/mol): -1917.81183107
Atomization enthalpy at 298.15 K (kcal/mol): -1929.073735093
Atomization free energy at 298.15 K (kcal/mol): -1770.217949216