Molecule SMILES: CC1OC11C2CN2C1=N
Rotational constants A, B, C (GHz): 2.78279, 1.50359, 1.15868
Dipole moment mu (Debye): 3.5716
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0103
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1088.3909
Zero-point vibrational energy (Hartree): 0.135081
Internal energy at 0 K (Hartree): -417.941758
Internal energy at 298.15 K (Hartree): -417.933659
Enthalpy at 298.15 K (Hartree): -417.932715
Free energy at 298.15 K (Hartree): -417.974398
Heat capacity at 298.15 K (cal/mol K): 30.631
Atomization energy at 0 K (kcal/mol): -1648.2408672691
Atomization energy at 298.15 K (kcal/mol): -1658.2678335801
Atomization enthalpy at 298.15 K (kcal/mol): -1667.750749588
Atomization free energy at 298.15 K (kcal/mol): -1532.222610786