Molecule SMILES: CC1N2CC2(C)C1=O
Rotational constants A, B, C (GHz): 3.15784, 2.04605, 1.43706
Dipole moment mu (Debye): 1.9279
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 907.104
Zero-point vibrational energy (Hartree): 0.140846
Internal energy at 0 K (Hartree): -363.845891
Internal energy at 298.15 K (Hartree): -363.837796
Enthalpy at 298.15 K (Hartree): -363.836852
Free energy at 298.15 K (Hartree): -363.878117
Heat capacity at 298.15 K (cal/mol K): 29.766
Atomization energy at 0 K (kcal/mol): -1640.535684258
Atomization energy at 298.15 K (kcal/mol): -1650.5651606051
Atomization enthalpy at 298.15 K (kcal/mol): -1660.048704122
Atomization free energy at 298.15 K (kcal/mol): -1527.007383487