Molecule SMILES: CCC12CC1OC2C
Rotational constants A, B, C (GHz): 2.99324, 1.76118, 1.37223
Dipole moment mu (Debye): 1.7848
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1000.0849
Zero-point vibrational energy (Hartree): 0.175956
Internal energy at 0 K (Hartree): -348.972329
Internal energy at 298.15 K (Hartree): -348.963885
Enthalpy at 298.15 K (Hartree): -348.962941
Free energy at 298.15 K (Hartree): -349.005073
Heat capacity at 298.15 K (cal/mol K): 31.95
Atomization energy at 0 K (kcal/mol): -1868.1382186301
Atomization energy at 298.15 K (kcal/mol): -1880.6149800771
Atomization enthalpy at 298.15 K (kcal/mol): -1891.877511609
Atomization free energy at 298.15 K (kcal/mol): -1735.186631782