Molecule SMILES: O=C1CCC2C3CC3C12
Rotational constants A, B, C (GHz): 2.67159, 1.72402, 1.3538
Dipole moment mu (Debye): 2.9605
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1002.0145
Zero-point vibrational energy (Hartree): 0.161084
Internal energy at 0 K (Hartree): -385.886581
Internal energy at 298.15 K (Hartree): -385.879248
Enthalpy at 298.15 K (Hartree): -385.878304
Free energy at 298.15 K (Hartree): -385.918646
Heat capacity at 298.15 K (cal/mol K): 29.314
Atomization energy at 0 K (kcal/mol): -1910.825145864
Atomization energy at 298.15 K (kcal/mol): -1923.1111445751
Atomization enthalpy at 298.15 K (kcal/mol): -1933.780052593
Atomization free energy at 298.15 K (kcal/mol): -1781.691323772