Molecule SMILES: COC1OC(=N)C2OC12
Rotational constants A, B, C (GHz): 3.03355, 1.41846, 1.06756
Dipole moment mu (Debye): 3.488
Isotropic polarizability alpha (Bohr^3): 67.15
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): 0.0003
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1113.11
Zero-point vibrational energy (Hartree): 0.124008
Internal energy at 0 K (Hartree): -475.002685
Internal energy at 298.15 K (Hartree): -474.994722
Enthalpy at 298.15 K (Hartree): -474.993778
Free energy at 298.15 K (Hartree): -475.035661
Heat capacity at 298.15 K (cal/mol K): 29.076
Atomization energy at 0 K (kcal/mol): -1562.068193844
Atomization energy at 298.15 K (kcal/mol): -1571.291321126
Atomization enthalpy at 298.15 K (kcal/mol): -1580.1812411291
Atomization free energy at 298.15 K (kcal/mol): -1452.742320846