Molecule SMILES: CCOC1CCN=CO1
Rotational constants A, B, C (GHz): 4.48702, 0.89792, 0.7836
Dipole moment mu (Debye): 2.1964
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1491.1067
Zero-point vibrational energy (Hartree): 0.171465
Internal energy at 0 K (Hartree): -440.302587
Internal energy at 298.15 K (Hartree): -440.293569
Enthalpy at 298.15 K (Hartree): -440.292625
Free energy at 298.15 K (Hartree): -440.337255
Heat capacity at 298.15 K (cal/mol K): 32.706
Atomization energy at 0 K (kcal/mol): -1886.2500108971
Atomization energy at 298.15 K (kcal/mol): -1898.3659546691
Atomization enthalpy at 298.15 K (kcal/mol): -1909.627858692
Atomization free energy at 298.15 K (kcal/mol): -1751.4999832551