Molecule SMILES: O=CC1C2OC1C2(C)C
Rotational constants A, B, C (GHz): 3.70138, 1.10979, 0.95041
Dipole moment mu (Debye): 3.2254
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0274
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1263.7586
Zero-point vibrational energy (Hartree): 0.156636
Internal energy at 0 K (Hartree): -422.964092
Internal energy at 298.15 K (Hartree): -422.955244
Enthalpy at 298.15 K (Hartree): -422.9543
Free energy at 298.15 K (Hartree): -422.997457
Heat capacity at 298.15 K (cal/mol K): 33.487
Atomization energy at 0 K (kcal/mol): -1822.7881432
Atomization energy at 298.15 K (kcal/mol): -1834.122838267
Atomization enthalpy at 298.15 K (kcal/mol): -1844.791746285
Atomization free energy at 298.15 K (kcal/mol): -1694.214059136