Molecule SMILES: ON=C1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.28405, 1.24998, 1.18992
Dipole moment mu (Debye): 1.2604
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1079.6989
Zero-point vibrational energy (Hartree): 0.149911
Internal energy at 0 K (Hartree): -401.868912
Internal energy at 298.15 K (Hartree): -401.861959
Enthalpy at 298.15 K (Hartree): -401.861015
Free energy at 298.15 K (Hartree): -401.900149
Heat capacity at 298.15 K (cal/mol K): 28.639
Atomization energy at 0 K (kcal/mol): -1751.133517999
Atomization energy at 298.15 K (kcal/mol): -1762.7687898771
Atomization enthalpy at 298.15 K (kcal/mol): -1772.84470189
Atomization free energy at 298.15 K (kcal/mol): -1627.857492422