Molecule SMILES: CCOC(=N)C(C)C=O
Rotational constants A, B, C (GHz): 2.46227, 0.90284, 0.85686
Dipole moment mu (Debye): 2.4304
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0316
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1509.2092
Zero-point vibrational energy (Hartree): 0.167962
Internal energy at 0 K (Hartree): -440.308811
Internal energy at 298.15 K (Hartree): -440.298109
Enthalpy at 298.15 K (Hartree): -440.297165
Free energy at 298.15 K (Hartree): -440.346042
Heat capacity at 298.15 K (cal/mol K): 36.753
Atomization energy at 0 K (kcal/mol): -1890.155626913
Atomization energy at 298.15 K (kcal/mol): -1901.2148455291
Atomization enthalpy at 298.15 K (kcal/mol): -1912.476749552
Atomization free energy at 298.15 K (kcal/mol): -1757.0139048381