Molecule SMILES: CC1C2CCOC12CO
Rotational constants A, B, C (GHz): 2.32117, 1.44831, 1.18919
Dipole moment mu (Debye): 2.5092
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1162.9823
Zero-point vibrational energy (Hartree): 0.182827
Internal energy at 0 K (Hartree): -424.214079
Internal energy at 298.15 K (Hartree): -424.204982
Enthalpy at 298.15 K (Hartree): -424.204038
Free energy at 298.15 K (Hartree): -424.247936
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1979.3146156691
Atomization energy at 298.15 K (kcal/mol): -1992.270166483
Atomization enthalpy at 298.15 K (kcal/mol): -2004.1250665111
Atomization free energy at 298.15 K (kcal/mol): -1837.678304261