Molecule SMILES: COC1=C(C)OC(=N)O1
Rotational constants A, B, C (GHz): 2.39921, 1.48443, 0.95534
Dipole moment mu (Debye): 4.1571
Isotropic polarizability alpha (Bohr^3): 70.29
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0342
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 1207.1059
Zero-point vibrational energy (Hartree): 0.122731
Internal energy at 0 K (Hartree): -475.03611
Internal energy at 298.15 K (Hartree): -475.027235
Enthalpy at 298.15 K (Hartree): -475.026291
Free energy at 298.15 K (Hartree): -475.070124
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1583.0426821691
Atomization energy at 298.15 K (kcal/mol): -1591.6935212431
Atomization enthalpy at 298.15 K (kcal/mol): -1600.5834412461
Atomization free energy at 298.15 K (kcal/mol): -1474.368163513