Molecule SMILES: ON=C1CC2C3CC3C12
Rotational constants A, B, C (GHz): 3.71735, 1.21425, 1.14443
Dipole moment mu (Debye): 0.991
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1119.8141
Zero-point vibrational energy (Hartree): 0.147893
Internal energy at 0 K (Hartree): -401.849255
Internal energy at 298.15 K (Hartree): -401.841713
Enthalpy at 298.15 K (Hartree): -401.840769
Free energy at 298.15 K (Hartree): -401.881249
Heat capacity at 298.15 K (cal/mol K): 30.3
Atomization energy at 0 K (kcal/mol): -1738.7985735861
Atomization energy at 298.15 K (kcal/mol): -1750.064242663
Atomization enthalpy at 298.15 K (kcal/mol): -1760.140154676
Atomization free energy at 298.15 K (kcal/mol): -1615.9975723221