Molecule SMILES: C1C=CCc2c1nno2
Rotational constants A, B, C (GHz): 3.59398, 1.61703, 1.1306
Dipole moment mu (Debye): 4.1669
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): -0.0333
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1004.4412
Zero-point vibrational energy (Hartree): 0.114762
Internal energy at 0 K (Hartree): -416.809888
Internal energy at 298.15 K (Hartree): -416.803269
Enthalpy at 298.15 K (Hartree): -416.802324
Free energy at 298.15 K (Hartree): -416.840967
Heat capacity at 298.15 K (cal/mol K): 25.884
Atomization energy at 0 K (kcal/mol): -1565.8338753531
Atomization energy at 298.15 K (kcal/mol): -1575.0124494961
Atomization enthalpy at 298.15 K (kcal/mol): -1583.308745985
Atomization free energy at 298.15 K (kcal/mol): -1462.207039093