Molecule SMILES: CCC1(CO1)C1CN1C
Rotational constants A, B, C (GHz): 2.72529, 1.2252, 1.05469
Dipole moment mu (Debye): 1.5542
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1270.3093
Zero-point vibrational energy (Hartree): 0.192656
Internal energy at 0 K (Hartree): -404.296677
Internal energy at 298.15 K (Hartree): -404.286957
Enthalpy at 298.15 K (Hartree): -404.286013
Free energy at 298.15 K (Hartree): -404.331159
Heat capacity at 298.15 K (cal/mol K): 36.465
Atomization energy at 0 K (kcal/mol): -2018.8746655561
Atomization energy at 298.15 K (kcal/mol): -2032.327831007
Atomization enthalpy at 298.15 K (kcal/mol): -2044.77572704
Atomization free energy at 298.15 K (kcal/mol): -1870.89298314