Molecule SMILES: O=CN1C=CC2CC1C2
Rotational constants A, B, C (GHz): 3.6767, 1.34796, 1.16127
Dipole moment mu (Debye): 3.8477
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1077.3189
Zero-point vibrational energy (Hartree): 0.150782
Internal energy at 0 K (Hartree): -401.969322
Internal energy at 298.15 K (Hartree): -401.962328
Enthalpy at 298.15 K (Hartree): -401.961384
Free energy at 298.15 K (Hartree): -402.000693
Heat capacity at 298.15 K (cal/mol K): 28.341
Atomization energy at 0 K (kcal/mol): -1814.141696689
Atomization energy at 298.15 K (kcal/mol): -1825.7512406981
Atomization enthalpy at 298.15 K (kcal/mol): -1835.827152711
Atomization free energy at 298.15 K (kcal/mol): -1690.949757318