Molecule SMILES: CCC12CC3C(C13)C2O
Rotational constants A, B, C (GHz): 2.5377, 1.57679, 1.27386
Dipole moment mu (Debye): 1.5542
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1094.6427
Zero-point vibrational energy (Hartree): 0.182708
Internal energy at 0 K (Hartree): -387.047526
Internal energy at 298.15 K (Hartree): -387.039013
Enthalpy at 298.15 K (Hartree): -387.038069
Free energy at 298.15 K (Hartree): -387.080318
Heat capacity at 298.15 K (cal/mol K): 33.705
Atomization energy at 0 K (kcal/mol): -2011.4769619551
Atomization energy at 298.15 K (kcal/mol): -2024.7996055341
Atomization enthalpy at 298.15 K (kcal/mol): -2036.654505562
Atomization free energy at 298.15 K (kcal/mol): -1869.4283771341