Molecule SMILES: CCN=C1OCC1NC
Rotational constants A, B, C (GHz): 2.32907, 1.10709, 0.81144
Dipole moment mu (Debye): 2.3695
Isotropic polarizability alpha (Bohr^3): 83.34
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1492.7182
Zero-point vibrational energy (Hartree): 0.182055
Internal energy at 0 K (Hartree): -420.388443
Internal energy at 298.15 K (Hartree): -420.378392
Enthalpy at 298.15 K (Hartree): -420.377448
Free energy at 298.15 K (Hartree): -420.424645
Heat capacity at 298.15 K (cal/mol K): 35.476
Atomization energy at 0 K (kcal/mol): -1927.854485106
Atomization energy at 298.15 K (kcal/mol): -1940.210764825
Atomization enthalpy at 298.15 K (kcal/mol): -1952.065664853
Atomization free energy at 298.15 K (kcal/mol): -1787.329492137