Molecule SMILES: CC1CCC2=C1N=NO2
Rotational constants A, B, C (GHz): 2.8892, 1.61532, 1.09209
Dipole moment mu (Debye): 4.2366
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1083.3121
Zero-point vibrational energy (Hartree): 0.136739
Internal energy at 0 K (Hartree): -417.999179
Internal energy at 298.15 K (Hartree): -417.991368
Enthalpy at 298.15 K (Hartree): -417.990424
Free energy at 298.15 K (Hartree): -418.031566
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1684.2730615581
Atomization energy at 298.15 K (kcal/mol): -1694.4807504611
Atomization enthalpy at 298.15 K (kcal/mol): -1703.9636664691
Atomization free energy at 298.15 K (kcal/mol): -1568.0960452981