Molecule SMILES: CC1OCC2=CNN=C12
Rotational constants A, B, C (GHz): 3.09202, 1.60805, 1.12224
Dipole moment mu (Debye): 2.8765
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1060.5476
Zero-point vibrational energy (Hartree): 0.138747
Internal energy at 0 K (Hartree): -418.023547
Internal energy at 298.15 K (Hartree): -418.016011
Enthalpy at 298.15 K (Hartree): -418.015067
Free energy at 298.15 K (Hartree): -418.055849
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1699.5642008701
Atomization energy at 298.15 K (kcal/mol): -1709.9444547481
Atomization enthalpy at 298.15 K (kcal/mol): -1719.427370756
Atomization free energy at 298.15 K (kcal/mol): -1583.3338463451