Molecule SMILES: CCOC=NC(C)(C)C
Rotational constants A, B, C (GHz): 3.9131, 0.63413, 0.62501
Dipole moment mu (Debye): 2.6274
Isotropic polarizability alpha (Bohr^3): 92.06
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1989.8542
Zero-point vibrational energy (Hartree): 0.2133
Internal energy at 0 K (Hartree): -405.559994
Internal energy at 298.15 K (Hartree): -405.548379
Enthalpy at 298.15 K (Hartree): -405.547435
Free energy at 298.15 K (Hartree): -405.597798
Heat capacity at 298.15 K (cal/mol K): 41.73
Atomization energy at 0 K (kcal/mol): -2183.765832995
Atomization energy at 298.15 K (kcal/mol): -2197.806974379
Atomization enthalpy at 298.15 K (kcal/mol): -2211.440862422
Atomization free energy at 298.15 K (kcal/mol): -2024.497773705