Molecule SMILES: CC1OCC2CC12CO
Rotational constants A, B, C (GHz): 2.47327, 1.50214, 1.12744
Dipole moment mu (Debye): 2.6623
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1153.2796
Zero-point vibrational energy (Hartree): 0.182576
Internal energy at 0 K (Hartree): -424.219642
Internal energy at 298.15 K (Hartree): -424.210637
Enthalpy at 298.15 K (Hartree): -424.209693
Free energy at 298.15 K (Hartree): -424.25306
Heat capacity at 298.15 K (cal/mol K): 34.465
Atomization energy at 0 K (kcal/mol): -1982.8054482361
Atomization energy at 298.15 K (kcal/mol): -1995.8187298781
Atomization enthalpy at 298.15 K (kcal/mol): -2007.673629906
Atomization free energy at 298.15 K (kcal/mol): -1840.8936603771