Molecule SMILES: O=C1CC=C2CC3C2C13
Rotational constants A, B, C (GHz): 3.06594, 1.75446, 1.40157
Dipole moment mu (Debye): 2.6597
Isotropic polarizability alpha (Bohr^3): 79.11
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 940.8493
Zero-point vibrational energy (Hartree): 0.137581
Internal energy at 0 K (Hartree): -384.645687
Internal energy at 298.15 K (Hartree): -384.639
Enthalpy at 298.15 K (Hartree): -384.638056
Free energy at 298.15 K (Hartree): -384.676622
Heat capacity at 298.15 K (cal/mol K): 27.594
Atomization energy at 0 K (kcal/mol): -1760.0046127321
Atomization energy at 298.15 K (kcal/mol): -1770.918876769
Atomization enthalpy at 298.15 K (kcal/mol): -1780.401792777
Atomization free energy at 298.15 K (kcal/mol): -1643.532667242