Molecule SMILES: CC1C2OC2C2CC12O
Rotational constants A, B, C (GHz): 2.39302, 1.85898, 1.34844
Dipole moment mu (Debye): 1.0518
Isotropic polarizability alpha (Bohr^3): 73.44
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1003.1346
Zero-point vibrational energy (Hartree): 0.159048
Internal energy at 0 K (Hartree): -423.000152
Internal energy at 298.15 K (Hartree): -422.992111
Enthalpy at 298.15 K (Hartree): -422.991166
Free energy at 298.15 K (Hartree): -423.032177
Heat capacity at 298.15 K (cal/mol K): 32.19
Atomization energy at 0 K (kcal/mol): -1845.4161177401
Atomization energy at 298.15 K (kcal/mol): -1857.2572125701
Atomization enthalpy at 298.15 K (kcal/mol): -1867.925493079
Atomization free energy at 298.15 K (kcal/mol): -1716.001171616