Molecule SMILES: CC1OC2CC1C2(C)O
Rotational constants A, B, C (GHz): 2.55325, 1.67263, 1.37666
Dipole moment mu (Debye): 1.5554
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3181
Electronic spatial extent r2 (Bohr^2): 1049.9967
Zero-point vibrational energy (Hartree): 0.182854
Internal energy at 0 K (Hartree): -424.211743
Internal energy at 298.15 K (Hartree): -424.203398
Enthalpy at 298.15 K (Hartree): -424.202454
Free energy at 298.15 K (Hartree): -424.243864
Heat capacity at 298.15 K (cal/mol K): 34.092
Atomization energy at 0 K (kcal/mol): -1977.8487546451
Atomization energy at 298.15 K (kcal/mol): -1991.276192227
Atomization enthalpy at 298.15 K (kcal/mol): -2003.131092255
Atomization free energy at 298.15 K (kcal/mol): -1835.123087613