Molecule SMILES: O=C1OC2CC3CC3C12
Rotational constants A, B, C (GHz): 3.06427, 1.69741, 1.3692
Dipole moment mu (Debye): 4.2627
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2754
Electronic spatial extent r2 (Bohr^2): 952.9456
Zero-point vibrational energy (Hartree): 0.138552
Internal energy at 0 K (Hartree): -421.852793
Internal energy at 298.15 K (Hartree): -421.846051
Enthalpy at 298.15 K (Hartree): -421.845107
Free energy at 298.15 K (Hartree): -421.884006
Heat capacity at 298.15 K (cal/mol K): 27.018
Atomization energy at 0 K (kcal/mol): -1753.2896389231
Atomization energy at 298.15 K (kcal/mol): -1764.168762456
Atomization enthalpy at 298.15 K (kcal/mol): -1773.651678464
Atomization free energy at 298.15 K (kcal/mol): -1636.736117263