Molecule SMILES: CN1CC2(C)C(C=O)C12
Rotational constants A, B, C (GHz): 1.92668, 1.59775, 1.02704
Dipole moment mu (Debye): 3.0347
Isotropic polarizability alpha (Bohr^3): 82.88
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 1227.6376
Zero-point vibrational energy (Hartree): 0.169063
Internal energy at 0 K (Hartree): -403.111209
Internal energy at 298.15 K (Hartree): -403.101933
Enthalpy at 298.15 K (Hartree): -403.100989
Free energy at 298.15 K (Hartree): -403.145066
Heat capacity at 298.15 K (cal/mol K): 34.453
Atomization energy at 0 K (kcal/mol): -1902.834446258
Atomization energy at 298.15 K (kcal/mol): -1914.789120217
Atomization enthalpy at 298.15 K (kcal/mol): -1926.05102424
Atomization free energy at 298.15 K (kcal/mol): -1767.831532489