Molecule SMILES: CC1OCC2N=COC12
Rotational constants A, B, C (GHz): 2.68668, 1.85739, 1.32574
Dipole moment mu (Debye): 1.9448
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 982.7791
Zero-point vibrational energy (Hartree): 0.150183
Internal energy at 0 K (Hartree): -439.112583
Internal energy at 298.15 K (Hartree): -439.10525
Enthalpy at 298.15 K (Hartree): -439.104306
Free energy at 298.15 K (Hartree): -439.144414
Heat capacity at 298.15 K (cal/mol K): 28.402
Atomization energy at 0 K (kcal/mol): -1767.363410775
Atomization energy at 298.15 K (kcal/mol): -1778.7596017241
Atomization enthalpy at 298.15 K (kcal/mol): -1788.835513737
Atomization free energy at 298.15 K (kcal/mol): -1644.2041018721