Molecule SMILES: CN1C2CCC1C2=NO
Rotational constants A, B, C (GHz): 2.39749, 1.54418, 1.2311
Dipole moment mu (Debye): 0.1945
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 1097.6663
Zero-point vibrational energy (Hartree): 0.159993
Internal energy at 0 K (Hartree): -419.125677
Internal energy at 298.15 K (Hartree): -419.117452
Enthalpy at 298.15 K (Hartree): -419.116508
Free energy at 298.15 K (Hartree): -419.158175
Heat capacity at 298.15 K (cal/mol K): 32.168
Atomization energy at 0 K (kcal/mol): -1763.3090751261
Atomization energy at 298.15 K (kcal/mol): -1775.0340807911
Atomization enthalpy at 298.15 K (kcal/mol): -1785.702988809
Atomization free energy at 298.15 K (kcal/mol): -1633.8307505931