Molecule SMILES: CC1CC2C3CC12CO3
Rotational constants A, B, C (GHz): 3.33341, 1.42759, 1.35032
Dipole moment mu (Debye): 1.8039
Isotropic polarizability alpha (Bohr^3): 82.64
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1059.7768
Zero-point vibrational energy (Hartree): 0.184231
Internal energy at 0 K (Hartree): -386.995485
Internal energy at 298.15 K (Hartree): -386.98807
Enthalpy at 298.15 K (Hartree): -386.987126
Free energy at 298.15 K (Hartree): -387.026791
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1978.820766086
Atomization energy at 298.15 K (kcal/mol): -1992.8324145471
Atomization enthalpy at 298.15 K (kcal/mol): -2004.687314575
Atomization free energy at 298.15 K (kcal/mol): -1835.8397028911