Molecule SMILES: O=CC12CC3C1COC23
Rotational constants A, B, C (GHz): 3.06237, 1.53322, 1.29311
Dipole moment mu (Debye): 2.7309
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0312
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1000.2711
Zero-point vibrational energy (Hartree): 0.136874
Internal energy at 0 K (Hartree): -421.787893
Internal energy at 298.15 K (Hartree): -421.780808
Enthalpy at 298.15 K (Hartree): -421.779863
Free energy at 298.15 K (Hartree): -421.819711
Heat capacity at 298.15 K (cal/mol K): 27.477
Atomization energy at 0 K (kcal/mol): -1712.5643048231
Atomization energy at 298.15 K (kcal/mol): -1723.228192769
Atomization enthalpy at 298.15 K (kcal/mol): -1732.710481268
Atomization free energy at 298.15 K (kcal/mol): -1596.3904261081