Molecule SMILES: ON=C1CC2C3CC2C13
Rotational constants A, B, C (GHz): 4.88224, 1.16295, 1.06169
Dipole moment mu (Debye): 1.0205
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1143.9897
Zero-point vibrational energy (Hartree): 0.1495
Internal energy at 0 K (Hartree): -401.873887
Internal energy at 298.15 K (Hartree): -401.866864
Enthalpy at 298.15 K (Hartree): -401.86592
Free energy at 298.15 K (Hartree): -401.905208
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1754.255375274
Atomization energy at 298.15 K (kcal/mol): -1765.8467215221
Atomization enthalpy at 298.15 K (kcal/mol): -1775.922633535
Atomization free energy at 298.15 K (kcal/mol): -1631.0320604531