Molecule SMILES: CC1(O)C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 2.76446, 1.68098, 1.22388
Dipole moment mu (Debye): 1.2866
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.077
HOMO-LUMO gap (Hartree): 0.3276
Electronic spatial extent r2 (Bohr^2): 1086.9438
Zero-point vibrational energy (Hartree): 0.181094
Internal energy at 0 K (Hartree): -387.026282
Internal energy at 298.15 K (Hartree): -387.017679
Enthalpy at 298.15 K (Hartree): -387.016735
Free energy at 298.15 K (Hartree): -387.058532
Heat capacity at 298.15 K (cal/mol K): 34.794
Atomization energy at 0 K (kcal/mol): -1998.146160759
Atomization energy at 298.15 K (kcal/mol): -2011.412328528
Atomization enthalpy at 298.15 K (kcal/mol): -2023.267228556
Atomization free energy at 298.15 K (kcal/mol): -1855.75746606