Molecule SMILES: CC1CC2(COC2=O)N1
Rotational constants A, B, C (GHz): 2.96424, 1.39012, 1.12163
Dipole moment mu (Debye): 3.0927
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2365
Electronic spatial extent r2 (Bohr^2): 1118.4136
Zero-point vibrational energy (Hartree): 0.148239
Internal energy at 0 K (Hartree): -439.09204
Internal energy at 298.15 K (Hartree): -439.083836
Enthalpy at 298.15 K (Hartree): -439.082892
Free energy at 298.15 K (Hartree): -439.124952
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1754.4724933881
Atomization energy at 298.15 K (kcal/mol): -1765.3221239981
Atomization enthalpy at 298.15 K (kcal/mol): -1775.3980360111
Atomization free energy at 298.15 K (kcal/mol): -1631.9915217141