Molecule SMILES: CC1N2CC1(C2)C=O
Rotational constants A, B, C (GHz): 3.16393, 1.83792, 1.48377
Dipole moment mu (Debye): 1.785
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2261
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 902.8548
Zero-point vibrational energy (Hartree): 0.141859
Internal energy at 0 K (Hartree): -363.787487
Internal energy at 298.15 K (Hartree): -363.779913
Enthalpy at 298.15 K (Hartree): -363.778969
Free energy at 298.15 K (Hartree): -363.819751
Heat capacity at 298.15 K (cal/mol K): 28.023
Atomization energy at 0 K (kcal/mol): -1603.886648622
Atomization energy at 298.15 K (kcal/mol): -1614.2430571581
Atomization enthalpy at 298.15 K (kcal/mol): -1623.726600675
Atomization free energy at 298.15 K (kcal/mol): -1490.382193193