Molecule SMILES: COC1(CCC1)C(=O)N
Rotational constants A, B, C (GHz): 2.00081, 1.70889, 1.17567
Dipole moment mu (Debye): 3.8688
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2604
Electronic spatial extent r2 (Bohr^2): 1136.9583
Zero-point vibrational energy (Hartree): 0.169321
Internal energy at 0 K (Hartree): -440.294573
Internal energy at 298.15 K (Hartree): -440.284577
Enthalpy at 298.15 K (Hartree): -440.283633
Free energy at 298.15 K (Hartree): -440.330051
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -1881.2211537711
Atomization energy at 298.15 K (kcal/mol): -1892.7233937411
Atomization enthalpy at 298.15 K (kcal/mol): -1903.985297764
Atomization free energy at 298.15 K (kcal/mol): -1746.9794084191