Molecule SMILES: COC1CN2CC=CC12
Rotational constants A, B, C (GHz): 3.5349, 1.23664, 1.08749
Dipole moment mu (Debye): 1.0498
Isotropic polarizability alpha (Bohr^3): 80.47
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1187.5383
Zero-point vibrational energy (Hartree): 0.172078
Internal energy at 0 K (Hartree): -403.116338
Internal energy at 298.15 K (Hartree): -403.108185
Enthalpy at 298.15 K (Hartree): -403.107241
Free energy at 298.15 K (Hartree): -403.149401
Heat capacity at 298.15 K (cal/mol K): 31.024
Atomization energy at 0 K (kcal/mol): -1906.052939919
Atomization energy at 298.15 K (kcal/mol): -1918.712306485
Atomization enthalpy at 298.15 K (kcal/mol): -1929.974210508
Atomization free energy at 298.15 K (kcal/mol): -1770.5517840041