Molecule SMILES: CCOC(=NC)C(C)C
Rotational constants A, B, C (GHz): 1.78721, 1.16736, 0.84784
Dipole moment mu (Debye): 0.6316
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1555.4646
Zero-point vibrational energy (Hartree): 0.214216
Internal energy at 0 K (Hartree): -405.567101
Internal energy at 298.15 K (Hartree): -405.555296
Enthalpy at 298.15 K (Hartree): -405.554352
Free energy at 298.15 K (Hartree): -405.60511
Heat capacity at 298.15 K (cal/mol K): 41.235
Atomization energy at 0 K (kcal/mol): -2188.225539458
Atomization energy at 298.15 K (kcal/mol): -2202.147454132
Atomization enthalpy at 298.15 K (kcal/mol): -2215.781342175
Atomization free energy at 298.15 K (kcal/mol): -2029.086119513