Molecule SMILES: CC1N2CC(C2)C1=NO
Rotational constants A, B, C (GHz): 2.80779, 1.5205, 1.19167
Dipole moment mu (Debye): 0.7619
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1080.4188
Zero-point vibrational energy (Hartree): 0.160569
Internal energy at 0 K (Hartree): -419.129278
Internal energy at 298.15 K (Hartree): -419.121299
Enthalpy at 298.15 K (Hartree): -419.120354
Free energy at 298.15 K (Hartree): -419.161451
Heat capacity at 298.15 K (cal/mol K): 31.653
Atomization energy at 0 K (kcal/mol): -1765.5687350351
Atomization energy at 298.15 K (kcal/mol): -1777.4481079141
Atomization enthalpy at 298.15 K (kcal/mol): -1788.116388423
Atomization free energy at 298.15 K (kcal/mol): -1635.8864700771