Molecule SMILES: CCCNC1COC1=N
Rotational constants A, B, C (GHz): 3.665, 0.7713, 0.6715
Dipole moment mu (Debye): 2.6948
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 1717.7406
Zero-point vibrational energy (Hartree): 0.182616
Internal energy at 0 K (Hartree): -420.394178
Internal energy at 298.15 K (Hartree): -420.384425
Enthalpy at 298.15 K (Hartree): -420.383481
Free energy at 298.15 K (Hartree): -420.429882
Heat capacity at 298.15 K (cal/mol K): 34.922
Atomization energy at 0 K (kcal/mol): -1931.4532492211
Atomization energy at 298.15 K (kcal/mol): -1943.9965266221
Atomization enthalpy at 298.15 K (kcal/mol): -1955.85142665
Atomization free energy at 298.15 K (kcal/mol): -1790.6157567701