Molecule SMILES: CCC12CC1(CO2)OC
Rotational constants A, B, C (GHz): 3.1069, 1.10367, 0.95818
Dipole moment mu (Debye): 1.8019
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1342.8635
Zero-point vibrational energy (Hartree): 0.180236
Internal energy at 0 K (Hartree): -424.175196
Internal energy at 298.15 K (Hartree): -424.16545
Enthalpy at 298.15 K (Hartree): -424.164506
Free energy at 298.15 K (Hartree): -424.210152
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1954.9151832221
Atomization energy at 298.15 K (kcal/mol): -1967.4634806951
Atomization enthalpy at 298.15 K (kcal/mol): -1979.3183807231
Atomization free energy at 298.15 K (kcal/mol): -1813.9685042051