Molecule SMILES: CC12CC3N1C2C3=NO
Rotational constants A, B, C (GHz): 4.67651, 1.12849, 1.04466
Dipole moment mu (Debye): 1.6898
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1168.794
Zero-point vibrational energy (Hartree): 0.135613
Internal energy at 0 K (Hartree): -417.907836
Internal energy at 298.15 K (Hartree): -417.899914
Enthalpy at 298.15 K (Hartree): -417.898969
Free energy at 298.15 K (Hartree): -417.940028
Heat capacity at 298.15 K (cal/mol K): 30.681
Atomization energy at 0 K (kcal/mol): -1626.954506971
Atomization energy at 298.15 K (kcal/mol): -1637.0925423751
Atomization enthalpy at 298.15 K (kcal/mol): -1646.5748308741
Atomization free energy at 298.15 K (kcal/mol): -1510.655126456