Molecule SMILES: CC1CC1C1=NON=N1
Rotational constants A, B, C (GHz): 3.79143, 1.12733, 1.05125
Dipole moment mu (Debye): 3.2426
Isotropic polarizability alpha (Bohr^3): 71.14
HOMO energy (Hartree): -0.2823
LUMO energy (Hartree): -0.067
HOMO-LUMO gap (Hartree): 0.2153
Electronic spatial extent r2 (Bohr^2): 1168.6169
Zero-point vibrational energy (Hartree): 0.123961
Internal energy at 0 K (Hartree): -434.006464
Internal energy at 298.15 K (Hartree): -433.998648
Enthalpy at 298.15 K (Hartree): -433.997704
Free energy at 298.15 K (Hartree): -434.039598
Heat capacity at 298.15 K (cal/mol K): 28.706
Atomization energy at 0 K (kcal/mol): -1540.240293279
Atomization energy at 298.15 K (kcal/mol): -1549.5556643841
Atomization enthalpy at 298.15 K (kcal/mol): -1558.445584387
Atomization free energy at 298.15 K (kcal/mol): -1430.9094002091