Molecule SMILES: CC1C2C(O)C(=N)N12
Rotational constants A, B, C (GHz): 2.59807, 2.20687, 1.82055
Dipole moment mu (Debye): 3.1314
Isotropic polarizability alpha (Bohr^3): 65.48
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 820.5905
Zero-point vibrational energy (Hartree): 0.130374
Internal energy at 0 K (Hartree): -379.870924
Internal energy at 298.15 K (Hartree): -379.863282
Enthalpy at 298.15 K (Hartree): -379.862338
Free energy at 298.15 K (Hartree): -379.902583
Heat capacity at 298.15 K (cal/mol K): 28.71
Atomization energy at 0 K (kcal/mol): -1507.6399457111
Atomization energy at 298.15 K (kcal/mol): -1517.0645033821
Atomization enthalpy at 298.15 K (kcal/mol): -1525.955050894
Atomization free energy at 298.15 K (kcal/mol): -1400.133221304