Molecule SMILES: CN1CC2(C)NC2C1=O
Rotational constants A, B, C (GHz): 2.9568, 1.41302, 1.10016
Dipole moment mu (Debye): 4.2859
Isotropic polarizability alpha (Bohr^3): 77.03
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1151.1086
Zero-point vibrational energy (Hartree): 0.160147
Internal energy at 0 K (Hartree): -419.230505
Internal energy at 298.15 K (Hartree): -419.221837
Enthalpy at 298.15 K (Hartree): -419.220893
Free energy at 298.15 K (Hartree): -419.263548
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1829.089588578
Atomization energy at 298.15 K (kcal/mol): -1840.536607756
Atomization enthalpy at 298.15 K (kcal/mol): -1851.205515774
Atomization free energy at 298.15 K (kcal/mol): -1699.95325645