Molecule SMILES: CC1COC2=C1C=NN2
Rotational constants A, B, C (GHz): 3.09345, 1.57571, 1.09969
Dipole moment mu (Debye): 2.5248
Isotropic polarizability alpha (Bohr^3): 73.63
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1076.8404
Zero-point vibrational energy (Hartree): 0.139112
Internal energy at 0 K (Hartree): -418.018434
Internal energy at 298.15 K (Hartree): -418.010889
Enthalpy at 298.15 K (Hartree): -418.009945
Free energy at 298.15 K (Hartree): -418.05081
Heat capacity at 298.15 K (cal/mol K): 28.672
Atomization energy at 0 K (kcal/mol): -1696.3557473531
Atomization energy at 298.15 K (kcal/mol): -1706.7303536501
Atomization enthalpy at 298.15 K (kcal/mol): -1716.213269658
Atomization free energy at 298.15 K (kcal/mol): -1580.171828494