Molecule SMILES: CC1OCC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.17052, 1.54718, 1.10541
Dipole moment mu (Debye): 1.3587
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1072.2817
Zero-point vibrational energy (Hartree): 0.138913
Internal energy at 0 K (Hartree): -418.019993
Internal energy at 298.15 K (Hartree): -418.012453
Enthalpy at 298.15 K (Hartree): -418.011509
Free energy at 298.15 K (Hartree): -418.052285
Heat capacity at 298.15 K (cal/mol K): 28.495
Atomization energy at 0 K (kcal/mol): -1697.3340338841
Atomization energy at 298.15 K (kcal/mol): -1707.7117777261
Atomization enthalpy at 298.15 K (kcal/mol): -1717.194693734
Atomization free energy at 298.15 K (kcal/mol): -1581.0974042691