Molecule SMILES: OC12COC1C1CN1C2
Rotational constants A, B, C (GHz): 2.75849, 1.782, 1.40441
Dipole moment mu (Debye): 1.0255
Isotropic polarizability alpha (Bohr^3): 69.85
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 956.8932
Zero-point vibrational energy (Hartree): 0.148827
Internal energy at 0 K (Hartree): -439.034346
Internal energy at 298.15 K (Hartree): -439.026975
Enthalpy at 298.15 K (Hartree): -439.026031
Free energy at 298.15 K (Hartree): -439.066233
Heat capacity at 298.15 K (cal/mol K): 29.433
Atomization energy at 0 K (kcal/mol): -1718.2689891421
Atomization energy at 298.15 K (kcal/mol): -1729.641334749
Atomization enthalpy at 298.15 K (kcal/mol): -1739.717246762
Atomization free energy at 298.15 K (kcal/mol): -1595.1448207431