Molecule SMILES: O=C1COCCNC=C1
Rotational constants A, B, C (GHz): 2.77819, 1.46447, 1.0641
Dipole moment mu (Debye): 3.9636
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1756
Electronic spatial extent r2 (Bohr^2): 1123.933
Zero-point vibrational energy (Hartree): 0.14921
Internal energy at 0 K (Hartree): -439.079437
Internal energy at 298.15 K (Hartree): -439.071474
Enthalpy at 298.15 K (Hartree): -439.07053
Free energy at 298.15 K (Hartree): -439.112
Heat capacity at 298.15 K (cal/mol K): 30.646
Atomization energy at 0 K (kcal/mol): -1746.5639974611
Atomization energy at 298.15 K (kcal/mol): -1757.5648577401
Atomization enthalpy at 298.15 K (kcal/mol): -1767.6407697531
Atomization free energy at 298.15 K (kcal/mol): -1623.864025146