Molecule SMILES: CC12OCC1C2CO
Rotational constants A, B, C (GHz): 3.00877, 1.73382, 1.43393
Dipole moment mu (Debye): 2.0534
Isotropic polarizability alpha (Bohr^3): 67.7
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 951.0056
Zero-point vibrational energy (Hartree): 0.152982
Internal energy at 0 K (Hartree): -384.893323
Internal energy at 298.15 K (Hartree): -384.885087
Enthalpy at 298.15 K (Hartree): -384.884142
Free energy at 298.15 K (Hartree): -384.926243
Heat capacity at 298.15 K (cal/mol K): 30.46
Atomization energy at 0 K (kcal/mol): -1682.2280097271
Atomization energy at 298.15 K (kcal/mol): -1693.057560049
Atomization enthalpy at 298.15 K (kcal/mol): -1703.133472062
Atomization free energy at 298.15 K (kcal/mol): -1562.501802563