Molecule SMILES: CCOC=NC(C)CO
Rotational constants A, B, C (GHz): 3.91231, 0.59933, 0.55972
Dipole moment mu (Debye): 4.5389
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2587
Electronic spatial extent r2 (Bohr^2): 2076.3105
Zero-point vibrational energy (Hartree): 0.191397
Internal energy at 0 K (Hartree): -441.485566
Internal energy at 298.15 K (Hartree): -441.474431
Enthalpy at 298.15 K (Hartree): -441.473487
Free energy at 298.15 K (Hartree): -441.52356
Heat capacity at 298.15 K (cal/mol K): 38.735
Atomization energy at 0 K (kcal/mol): -2000.7283602941
Atomization energy at 298.15 K (kcal/mol): -2013.292973001
Atomization enthalpy at 298.15 K (kcal/mol): -2025.740869034
Atomization free energy at 298.15 K (kcal/mol): -1854.694465814