Molecule SMILES: CC1OC1CO
Rotational constants A, B, C (GHz): 7.62733, 2.2553, 2.01567
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 49.75
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0801
HOMO-LUMO gap (Hartree): 0.3423
Electronic spatial extent r2 (Bohr^2): 644.5398
Zero-point vibrational energy (Hartree): 0.118625
Internal energy at 0 K (Hartree): -307.54321
Internal energy at 298.15 K (Hartree): -307.53641
Enthalpy at 298.15 K (Hartree): -307.535466
Free energy at 298.15 K (Hartree): -307.573837
Heat capacity at 298.15 K (cal/mol K): 23.742
Atomization energy at 0 K (kcal/mol): -1270.56767302
Atomization energy at 298.15 K (kcal/mol): -1278.742860272
Atomization enthalpy at 298.15 K (kcal/mol): -1286.448670792
Atomization free energy at 298.15 K (kcal/mol): -1181.027786301