Molecule SMILES: N=C1OCOC1C1CO1
Rotational constants A, B, C (GHz): 2.80901, 1.53002, 1.21963
Dipole moment mu (Debye): 1.7273
Isotropic polarizability alpha (Bohr^3): 65.27
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 1030.0187
Zero-point vibrational energy (Hartree): 0.125119
Internal energy at 0 K (Hartree): -475.004078
Internal energy at 298.15 K (Hartree): -474.996382
Enthalpy at 298.15 K (Hartree): -474.995437
Free energy at 298.15 K (Hartree): -475.036848
Heat capacity at 298.15 K (cal/mol K): 28.123
Atomization energy at 0 K (kcal/mol): -1562.942313881
Atomization energy at 298.15 K (kcal/mol): -1572.332986066
Atomization enthalpy at 298.15 K (kcal/mol): -1581.22227856
Atomization free energy at 298.15 K (kcal/mol): -1453.487174029