Molecule SMILES: O=CC1C2C3CC2C13
Rotational constants A, B, C (GHz): 7.05539, 1.3524, 1.32009
Dipole moment mu (Debye): 3.1445
Isotropic polarizability alpha (Bohr^3): 70.04
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 937.4309
Zero-point vibrational energy (Hartree): 0.130879
Internal energy at 0 K (Hartree): -346.532176
Internal energy at 298.15 K (Hartree): -346.525768
Enthalpy at 298.15 K (Hartree): -346.524824
Free energy at 298.15 K (Hartree): -346.562958
Heat capacity at 298.15 K (cal/mol K): 24.76
Atomization energy at 0 K (kcal/mol): -1592.623489581
Atomization energy at 298.15 K (kcal/mol): -1602.8236483761
Atomization enthalpy at 298.15 K (kcal/mol): -1611.714195888
Atomization free energy at 298.15 K (kcal/mol): -1485.182653619