Molecule SMILES: CC1=CN(CC1=NO)C
Rotational constants A, B, C (GHz): 3.20887, 1.16607, 0.87495
Dipole moment mu (Debye): 2.1578
Isotropic polarizability alpha (Bohr^3): 87.46
HOMO energy (Hartree): -0.1762
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1327.3603
Zero-point vibrational energy (Hartree): 0.158483
Internal energy at 0 K (Hartree): -419.179611
Internal energy at 298.15 K (Hartree): -419.170165
Enthalpy at 298.15 K (Hartree): -419.169221
Free energy at 298.15 K (Hartree): -419.213536
Heat capacity at 298.15 K (cal/mol K): 34.722
Atomization energy at 0 K (kcal/mol): -1797.153145532
Atomization energy at 298.15 K (kcal/mol): -1808.111962708
Atomization enthalpy at 298.15 K (kcal/mol): -1818.780870726
Atomization free energy at 298.15 K (kcal/mol): -1668.570276342