Molecule SMILES: CC1(CC2CC12)OC=O
Rotational constants A, B, C (GHz): 3.65262, 1.07543, 0.98917
Dipole moment mu (Debye): 4.1553
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1247.8489
Zero-point vibrational energy (Hartree): 0.157897
Internal energy at 0 K (Hartree): -423.02032
Internal energy at 298.15 K (Hartree): -423.011741
Enthalpy at 298.15 K (Hartree): -423.010796
Free energy at 298.15 K (Hartree): -423.053411
Heat capacity at 298.15 K (cal/mol K): 32.717
Atomization energy at 0 K (kcal/mol): -1858.0717192521
Atomization energy at 298.15 K (kcal/mol): -1869.57521424
Atomization enthalpy at 298.15 K (kcal/mol): -1880.2434947491
Atomization free energy at 298.15 K (kcal/mol): -1729.3256977221