Molecule SMILES: CC1CCC2=C1ON=N2
Rotational constants A, B, C (GHz): 2.90714, 1.62146, 1.09654
Dipole moment mu (Debye): 4.3031
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 1079.4208
Zero-point vibrational energy (Hartree): 0.136758
Internal energy at 0 K (Hartree): -417.999168
Internal energy at 298.15 K (Hartree): -417.991329
Enthalpy at 298.15 K (Hartree): -417.990384
Free energy at 298.15 K (Hartree): -418.031585
Heat capacity at 298.15 K (cal/mol K): 29.304
Atomization energy at 0 K (kcal/mol): -1684.2661589591
Atomization energy at 298.15 K (kcal/mol): -1694.4562776101
Atomization enthalpy at 298.15 K (kcal/mol): -1703.938566109
Atomization free energy at 298.15 K (kcal/mol): -1568.1079679691