Molecule SMILES: ON=C1C=CC2CC12
Rotational constants A, B, C (GHz): 4.85849, 1.6329, 1.32915
Dipole moment mu (Debye): 1.1915
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1857
Electronic spatial extent r2 (Bohr^2): 901.5222
Zero-point vibrational energy (Hartree): 0.120139
Internal energy at 0 K (Hartree): -362.621188
Internal energy at 298.15 K (Hartree): -362.61458
Enthalpy at 298.15 K (Hartree): -362.613636
Free energy at 298.15 K (Hartree): -362.651726
Heat capacity at 298.15 K (cal/mol K): 26.128
Atomization energy at 0 K (kcal/mol): -1499.875149345
Atomization energy at 298.15 K (kcal/mol): -1509.060626087
Atomization enthalpy at 298.15 K (kcal/mol): -1517.358177594
Atomization free energy at 298.15 K (kcal/mol): -1398.658575154