Molecule SMILES: CN=c1ccocc1
Rotational constants A, B, C (GHz): 5.21261, 1.54252, 1.19923
Dipole moment mu (Debye): 2.3222
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 965.8414
Zero-point vibrational energy (Hartree): 0.120221
Internal energy at 0 K (Hartree): -362.682031
Internal energy at 298.15 K (Hartree): -362.674995
Enthalpy at 298.15 K (Hartree): -362.674051
Free energy at 298.15 K (Hartree): -362.713455
Heat capacity at 298.15 K (cal/mol K): 26.055
Atomization energy at 0 K (kcal/mol): -1538.054679432
Atomization energy at 298.15 K (kcal/mol): -1546.9715823221
Atomization enthalpy at 298.15 K (kcal/mol): -1555.269133829
Atomization free energy at 298.15 K (kcal/mol): -1437.394078215