Molecule SMILES: CC1CC2=C(N1)OC=N2
Rotational constants A, B, C (GHz): 3.95304, 1.35531, 1.12406
Dipole moment mu (Debye): 2.6279
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.1906
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1084.2237
Zero-point vibrational energy (Hartree): 0.138887
Internal energy at 0 K (Hartree): -418.027914
Internal energy at 298.15 K (Hartree): -418.020619
Enthalpy at 298.15 K (Hartree): -418.019675
Free energy at 298.15 K (Hartree): -418.059857
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1702.3045326731
Atomization energy at 298.15 K (kcal/mol): -1712.8360162201
Atomization enthalpy at 298.15 K (kcal/mol): -1722.3189322281
Atomization free energy at 298.15 K (kcal/mol): -1585.8489024171