Molecule SMILES: CN1CC1C1CC(=N)O1
Rotational constants A, B, C (GHz): 4.57505, 0.90407, 0.81614
Dipole moment mu (Debye): 2.6345
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1421.4189
Zero-point vibrational energy (Hartree): 0.158977
Internal energy at 0 K (Hartree): -419.170014
Internal energy at 298.15 K (Hartree): -419.161284
Enthalpy at 298.15 K (Hartree): -419.16034
Free energy at 298.15 K (Hartree): -419.204169
Heat capacity at 298.15 K (cal/mol K): 32.351
Atomization energy at 0 K (kcal/mol): -1791.130941659
Atomization energy at 298.15 K (kcal/mol): -1802.5390552791
Atomization enthalpy at 298.15 K (kcal/mol): -1813.207963297
Atomization free energy at 298.15 K (kcal/mol): -1662.692399539