Molecule SMILES: CC12C3C4N=C1OC2C34
Rotational constants A, B, C (GHz): 2.81515, 2.21181, 1.84512
Dipole moment mu (Debye): 3.8567
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2075
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.1531
Electronic spatial extent r2 (Bohr^2): 815.5159
Zero-point vibrational energy (Hartree): 0.123813
Internal energy at 0 K (Hartree): -400.620122
Internal energy at 298.15 K (Hartree): -400.613603
Enthalpy at 298.15 K (Hartree): -400.612659
Free energy at 298.15 K (Hartree): -400.650468
Heat capacity at 298.15 K (cal/mol K): 27.303
Atomization energy at 0 K (kcal/mol): -1595.358173803
Atomization energy at 298.15 K (kcal/mol): -1605.4886790991
Atomization enthalpy at 298.15 K (kcal/mol): -1614.378599102
Atomization free energy at 298.15 K (kcal/mol): -1484.893999479