Molecule SMILES: CN=C1OCC1N
Rotational constants A, B, C (GHz): 4.94087, 2.02076, 1.54015
Dipole moment mu (Debye): 0.8448
Isotropic polarizability alpha (Bohr^3): 60.2
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 807.3154
Zero-point vibrational energy (Hartree): 0.125535
Internal energy at 0 K (Hartree): -341.818686
Internal energy at 298.15 K (Hartree): -341.811117
Enthalpy at 298.15 K (Hartree): -341.810173
Free energy at 298.15 K (Hartree): -341.850638
Heat capacity at 298.15 K (cal/mol K): 26.145
Atomization energy at 0 K (kcal/mol): -1378.708181517
Atomization energy at 298.15 K (kcal/mol): -1387.289367092
Atomization enthalpy at 298.15 K (kcal/mol): -1395.587546108
Atomization free energy at 298.15 K (kcal/mol): -1280.512435652