Molecule SMILES: OC1CNC2(CC2)C1=O
Rotational constants A, B, C (GHz): 2.86577, 1.48174, 1.10092
Dipole moment mu (Debye): 2.3658
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1105.2361
Zero-point vibrational energy (Hartree): 0.148356
Internal energy at 0 K (Hartree): -439.08718
Internal energy at 298.15 K (Hartree): -439.079024
Enthalpy at 298.15 K (Hartree): -439.07808
Free energy at 298.15 K (Hartree): -439.119845
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1751.422799648
Atomization energy at 298.15 K (kcal/mol): -1762.30255069
Atomization enthalpy at 298.15 K (kcal/mol): -1772.378462703
Atomization free energy at 298.15 K (kcal/mol): -1628.786833251