Molecule SMILES: OC1C(O)C1COC=N
Rotational constants A, B, C (GHz): 3.33797, 0.93943, 0.8374
Dipole moment mu (Debye): 4.7591
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2736
Electronic spatial extent r2 (Bohr^2): 1384.0631
Zero-point vibrational energy (Hartree): 0.146245
Internal energy at 0 K (Hartree): -476.181139
Internal energy at 298.15 K (Hartree): -476.171637
Enthalpy at 298.15 K (Hartree): -476.170693
Free energy at 298.15 K (Hartree): -476.216224
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1673.7070650161
Atomization energy at 298.15 K (kcal/mol): -1683.741561435
Atomization enthalpy at 298.15 K (kcal/mol): -1693.817473448
Atomization free energy at 298.15 K (kcal/mol): -1552.3336467271