Molecule SMILES: N=COC1CCCC1=O
Rotational constants A, B, C (GHz): 3.42018, 1.09866, 0.87245
Dipole moment mu (Debye): 4.4375
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1316.1599
Zero-point vibrational energy (Hartree): 0.147497
Internal energy at 0 K (Hartree): -439.113021
Internal energy at 298.15 K (Hartree): -439.104379
Enthalpy at 298.15 K (Hartree): -439.103434
Free energy at 298.15 K (Hartree): -439.14719
Heat capacity at 298.15 K (cal/mol K): 31.41
Atomization energy at 0 K (kcal/mol): -1767.638259717
Atomization energy at 298.15 K (kcal/mol): -1778.2130413851
Atomization enthalpy at 298.15 K (kcal/mol): -1788.288325889
Atomization free energy at 298.15 K (kcal/mol): -1645.946066856