Molecule SMILES: C1C2N=C3OC4C(C12)C34
Rotational constants A, B, C (GHz): 3.42712, 1.92542, 1.58034
Dipole moment mu (Debye): 3.5415
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0332
HOMO-LUMO gap (Hartree): 0.1859
Electronic spatial extent r2 (Bohr^2): 853.1282
Zero-point vibrational energy (Hartree): 0.125398
Internal energy at 0 K (Hartree): -400.627906
Internal energy at 298.15 K (Hartree): -400.62176
Enthalpy at 298.15 K (Hartree): -400.620816
Free energy at 298.15 K (Hartree): -400.658056
Heat capacity at 298.15 K (cal/mol K): 26.141
Atomization energy at 0 K (kcal/mol): -1600.242703859
Atomization energy at 298.15 K (kcal/mol): -1610.607270012
Atomization enthalpy at 298.15 K (kcal/mol): -1619.497190015
Atomization free energy at 298.15 K (kcal/mol): -1489.655537771