Molecule SMILES: CC1C2C3C(N13)C2=NO
Rotational constants A, B, C (GHz): 2.85226, 1.52679, 1.22973
Dipole moment mu (Debye): 1.2244
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1041.5765
Zero-point vibrational energy (Hartree): 0.13554
Internal energy at 0 K (Hartree): -417.892802
Internal energy at 298.15 K (Hartree): -417.884992
Enthalpy at 298.15 K (Hartree): -417.884047
Free energy at 298.15 K (Hartree): -417.924975
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1617.5205366651
Atomization energy at 298.15 K (kcal/mol): -1627.7288530771
Atomization enthalpy at 298.15 K (kcal/mol): -1637.2111415761
Atomization free energy at 298.15 K (kcal/mol): -1501.2092334791