Molecule SMILES: ON=C1COC2CC12O
Rotational constants A, B, C (GHz): 2.63811, 1.51994, 1.09181
Dipole moment mu (Debye): 1.6541
Isotropic polarizability alpha (Bohr^3): 68.61
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2304
Electronic spatial extent r2 (Bohr^2): 1082.6821
Zero-point vibrational energy (Hartree): 0.122554
Internal energy at 0 K (Hartree): -474.954285
Internal energy at 298.15 K (Hartree): -474.945799
Enthalpy at 298.15 K (Hartree): -474.944854
Free energy at 298.15 K (Hartree): -474.987488
Heat capacity at 298.15 K (cal/mol K): 31.639
Atomization energy at 0 K (kcal/mol): -1531.6967582441
Atomization energy at 298.15 K (kcal/mol): -1540.591698319
Atomization enthalpy at 298.15 K (kcal/mol): -1549.4809908131
Atomization free energy at 298.15 K (kcal/mol): -1422.513329789