Molecule SMILES: CC1=CNCCOC1=O
Rotational constants A, B, C (GHz): 2.49784, 1.61556, 1.03682
Dipole moment mu (Debye): 6.3671
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2082
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1143.9914
Zero-point vibrational energy (Hartree): 0.14898
Internal energy at 0 K (Hartree): -439.127346
Internal energy at 298.15 K (Hartree): -439.11871
Enthalpy at 298.15 K (Hartree): -439.117766
Free energy at 298.15 K (Hartree): -439.160704
Heat capacity at 298.15 K (cal/mol K): 31.964
Atomization energy at 0 K (kcal/mol): -1776.627326142
Atomization energy at 298.15 K (kcal/mol): -1787.2058728641
Atomization enthalpy at 298.15 K (kcal/mol): -1797.281784877
Atomization free energy at 298.15 K (kcal/mol): -1654.426223482