Molecule SMILES: CC1CN1C1=CC=CO1
Rotational constants A, B, C (GHz): 3.60912, 1.20025, 1.15587
Dipole moment mu (Debye): 1.3744
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.1937
LUMO energy (Hartree): 0.0262
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1143.752
Zero-point vibrational energy (Hartree): 0.148095
Internal energy at 0 K (Hartree): -401.947582
Internal energy at 298.15 K (Hartree): -401.939487
Enthalpy at 298.15 K (Hartree): -401.938542
Free energy at 298.15 K (Hartree): -401.981405
Heat capacity at 298.15 K (cal/mol K): 30.621
Atomization energy at 0 K (kcal/mol): -1800.499651029
Atomization energy at 298.15 K (kcal/mol): -1811.418307629
Atomization enthalpy at 298.15 K (kcal/mol): -1821.493592133
Atomization free energy at 298.15 K (kcal/mol): -1678.846363726