Molecule SMILES: OC(COC=N)C1CO1
Rotational constants A, B, C (GHz): 4.28407, 0.81268, 0.75502
Dipole moment mu (Debye): 1.9378
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1503.0801
Zero-point vibrational energy (Hartree): 0.145864
Internal energy at 0 K (Hartree): -476.180639
Internal energy at 298.15 K (Hartree): -476.171099
Enthalpy at 298.15 K (Hartree): -476.170155
Free energy at 298.15 K (Hartree): -476.216669
Heat capacity at 298.15 K (cal/mol K): 33.379
Atomization energy at 0 K (kcal/mol): -1673.393310516
Atomization energy at 298.15 K (kcal/mol): -1683.403961593
Atomization enthalpy at 298.15 K (kcal/mol): -1693.479873606
Atomization free energy at 298.15 K (kcal/mol): -1552.6128882321