Molecule SMILES: CCOC=NCC(C)C
Rotational constants A, B, C (GHz): 5.3228, 0.52571, 0.50346
Dipole moment mu (Debye): 2.6979
Isotropic polarizability alpha (Bohr^3): 92.5
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 2319.5931
Zero-point vibrational energy (Hartree): 0.214244
Internal energy at 0 K (Hartree): -405.559086
Internal energy at 298.15 K (Hartree): -405.547511
Enthalpy at 298.15 K (Hartree): -405.546567
Free energy at 298.15 K (Hartree): -405.59731
Heat capacity at 298.15 K (cal/mol K): 40.473
Atomization energy at 0 K (kcal/mol): -2183.196054823
Atomization energy at 298.15 K (kcal/mol): -2197.262296567
Atomization enthalpy at 298.15 K (kcal/mol): -2210.89618461
Atomization free energy at 298.15 K (kcal/mol): -2024.191549313