Molecule SMILES: CN=COc1ccco1
Rotational constants A, B, C (GHz): 6.21893, 0.79828, 0.7302
Dipole moment mu (Debye): 2.4496
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1531.9457
Zero-point vibrational energy (Hartree): 0.123544
Internal energy at 0 K (Hartree): -437.900142
Internal energy at 298.15 K (Hartree): -437.891739
Enthalpy at 298.15 K (Hartree): -437.890794
Free energy at 298.15 K (Hartree): -437.934367
Heat capacity at 298.15 K (cal/mol K): 29.943
Atomization energy at 0 K (kcal/mol): -1634.3973912201
Atomization energy at 298.15 K (kcal/mol): -1643.345042051
Atomization enthalpy at 298.15 K (kcal/mol): -1652.234334545
Atomization free energy at 298.15 K (kcal/mol): -1526.111300635