Molecule SMILES: CC1CCCOC(=O)N1
Rotational constants A, B, C (GHz): 2.14907, 1.61629, 0.98251
Dipole moment mu (Debye): 4.7538
Isotropic polarizability alpha (Bohr^3): 75.95
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0406
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1218.8367
Zero-point vibrational energy (Hartree): 0.173005
Internal energy at 0 K (Hartree): -440.340299
Internal energy at 298.15 K (Hartree): -440.331729
Enthalpy at 298.15 K (Hartree): -440.330784
Free energy at 298.15 K (Hartree): -440.37358
Heat capacity at 298.15 K (cal/mol K): 32.748
Atomization energy at 0 K (kcal/mol): -1909.9146303051
Atomization energy at 298.15 K (kcal/mol): -1922.311698109
Atomization enthalpy at 298.15 K (kcal/mol): -1933.572974623
Atomization free energy at 298.15 K (kcal/mol): -1774.29424768