Molecule SMILES: CCN=C1COCCO1
Rotational constants A, B, C (GHz): 3.88533, 0.96225, 0.83798
Dipole moment mu (Debye): 2.3343
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0178
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1433.9584
Zero-point vibrational energy (Hartree): 0.171445
Internal energy at 0 K (Hartree): -440.288168
Internal energy at 298.15 K (Hartree): -440.279101
Enthalpy at 298.15 K (Hartree): -440.278157
Free energy at 298.15 K (Hartree): -440.323564
Heat capacity at 298.15 K (cal/mol K): 32.853
Atomization energy at 0 K (kcal/mol): -1877.201958626
Atomization energy at 298.15 K (kcal/mol): -1889.2871544571
Atomization enthalpy at 298.15 K (kcal/mol): -1900.54905848
Atomization free energy at 298.15 K (kcal/mol): -1742.908757536