Molecule SMILES: CC1C2OC1(C)CC2O
Rotational constants A, B, C (GHz): 2.51105, 1.53109, 1.23477
Dipole moment mu (Debye): 1.7742
Isotropic polarizability alpha (Bohr^3): 77.83
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3134
Electronic spatial extent r2 (Bohr^2): 1117.8266
Zero-point vibrational energy (Hartree): 0.181947
Internal energy at 0 K (Hartree): -424.215455
Internal energy at 298.15 K (Hartree): -424.206591
Enthalpy at 298.15 K (Hartree): -424.205647
Free energy at 298.15 K (Hartree): -424.248193
Heat capacity at 298.15 K (cal/mol K): 34.991
Atomization energy at 0 K (kcal/mol): -1980.1780680531
Atomization energy at 298.15 K (kcal/mol): -1993.279828464
Atomization enthalpy at 298.15 K (kcal/mol): -2005.134728492
Atomization free energy at 298.15 K (kcal/mol): -1837.839574074