Molecule SMILES: C1CC(=CC(=NO)C1)N
Rotational constants A, B, C (GHz): 2.54005, 1.27252, 0.87703
Dipole moment mu (Debye): 3.1138
Isotropic polarizability alpha (Bohr^3): 87.4
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.1838
Electronic spatial extent r2 (Bohr^2): 1307.0555
Zero-point vibrational energy (Hartree): 0.160955
Internal energy at 0 K (Hartree): -419.2007
Internal energy at 298.15 K (Hartree): -419.192073
Enthalpy at 298.15 K (Hartree): -419.191128
Free energy at 298.15 K (Hartree): -419.233675
Heat capacity at 298.15 K (cal/mol K): 33.908
Atomization energy at 0 K (kcal/mol): -1810.386682833
Atomization energy at 298.15 K (kcal/mol): -1821.8594298801
Atomization enthalpy at 298.15 K (kcal/mol): -1832.527710389
Atomization free energy at 298.15 K (kcal/mol): -1681.2076800931