Molecule SMILES: CCC1COCC(=O)N1
Rotational constants A, B, C (GHz): 2.59366, 1.21605, 0.8723
Dipole moment mu (Debye): 3.9289
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1345.8856
Zero-point vibrational energy (Hartree): 0.172093
Internal energy at 0 K (Hartree): -440.326182
Internal energy at 298.15 K (Hartree): -440.317225
Enthalpy at 298.15 K (Hartree): -440.316281
Free energy at 298.15 K (Hartree): -440.360248
Heat capacity at 298.15 K (cal/mol K): 33.336
Atomization energy at 0 K (kcal/mol): -1901.0560857521
Atomization energy at 298.15 K (kcal/mol): -1913.2103075731
Atomization enthalpy at 298.15 K (kcal/mol): -1924.4722115961
Atomization free energy at 298.15 K (kcal/mol): -1765.9282976921