Molecule SMILES: OCC1NC1COC=O
Rotational constants A, B, C (GHz): 3.97622, 0.69879, 0.67434
Dipole moment mu (Debye): 3.2195
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2666
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1659.4968
Zero-point vibrational energy (Hartree): 0.146675
Internal energy at 0 K (Hartree): -476.203677
Internal energy at 298.15 K (Hartree): -476.194105
Enthalpy at 298.15 K (Hartree): -476.193161
Free energy at 298.15 K (Hartree): -476.239848
Heat capacity at 298.15 K (cal/mol K): 33.154
Atomization energy at 0 K (kcal/mol): -1687.8498628581
Atomization energy at 298.15 K (kcal/mol): -1697.840433647
Atomization enthalpy at 298.15 K (kcal/mol): -1707.91634566
Atomization free energy at 298.15 K (kcal/mol): -1567.157919343