Molecule SMILES: CC1OC=NC2CC1C2
Rotational constants A, B, C (GHz): 2.59343, 1.77464, 1.32999
Dipole moment mu (Debye): 2.5293
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.029
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1027.8679
Zero-point vibrational energy (Hartree): 0.173113
Internal energy at 0 K (Hartree): -403.149223
Internal energy at 298.15 K (Hartree): -403.141444
Enthalpy at 298.15 K (Hartree): -403.1405
Free energy at 298.15 K (Hartree): -403.18151
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1926.688573384
Atomization energy at 298.15 K (kcal/mol): -1939.582628316
Atomization enthalpy at 298.15 K (kcal/mol): -1950.844532339
Atomization free energy at 298.15 K (kcal/mol): -1790.700470485