Molecule SMILES: CCOC1=NCCC1O
Rotational constants A, B, C (GHz): 3.05298, 1.05753, 0.81905
Dipole moment mu (Debye): 1.3965
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1440.2058
Zero-point vibrational energy (Hartree): 0.170894
Internal energy at 0 K (Hartree): -440.305519
Internal energy at 298.15 K (Hartree): -440.296027
Enthalpy at 298.15 K (Hartree): -440.295083
Free energy at 298.15 K (Hartree): -440.340548
Heat capacity at 298.15 K (cal/mol K): 34.241
Atomization energy at 0 K (kcal/mol): -1888.089867285
Atomization energy at 298.15 K (kcal/mol): -1899.908371791
Atomization enthalpy at 298.15 K (kcal/mol): -1911.170275814
Atomization free energy at 298.15 K (kcal/mol): -1753.5663703921