Molecule SMILES: CN1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 3.51113, 1.78213, 1.76142
Dipole moment mu (Debye): 1.5845
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 840.3654
Zero-point vibrational energy (Hartree): 0.142469
Internal energy at 0 K (Hartree): -363.862195
Internal energy at 298.15 K (Hartree): -363.854938
Enthalpy at 298.15 K (Hartree): -363.853994
Free energy at 298.15 K (Hartree): -363.893694
Heat capacity at 298.15 K (cal/mol K): 27.705
Atomization energy at 0 K (kcal/mol): -1650.766590994
Atomization energy at 298.15 K (kcal/mol): -1661.321919883
Atomization enthalpy at 298.15 K (kcal/mol): -1670.8054634
Atomization free energy at 298.15 K (kcal/mol): -1536.78209118