Molecule SMILES: CN1CC1(C)CC(N)=O
Rotational constants A, B, C (GHz): 3.37904, 0.97579, 0.85872
Dipole moment mu (Debye): 2.3806
Isotropic polarizability alpha (Bohr^3): 80.01
HOMO energy (Hartree): -0.2244
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1416.7197
Zero-point vibrational energy (Hartree): 0.180428
Internal energy at 0 K (Hartree): -420.416616
Internal energy at 298.15 K (Hartree): -420.406034
Enthalpy at 298.15 K (Hartree): -420.40509
Free energy at 298.15 K (Hartree): -420.453019
Heat capacity at 298.15 K (cal/mol K): 38.192
Atomization energy at 0 K (kcal/mol): -1945.533296163
Atomization energy at 298.15 K (kcal/mol): -1957.556368603
Atomization enthalpy at 298.15 K (kcal/mol): -1969.411268631
Atomization free energy at 298.15 K (kcal/mol): -1805.134432503