Molecule SMILES: COC(=O)CCC1CN1
Rotational constants A, B, C (GHz): 5.77311, 0.61207, 0.58005
Dipole moment mu (Debye): 1.2257
Isotropic polarizability alpha (Bohr^3): 76.57
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1922.592
Zero-point vibrational energy (Hartree): 0.169795
Internal energy at 0 K (Hartree): -440.291646
Internal energy at 298.15 K (Hartree): -440.281569
Enthalpy at 298.15 K (Hartree): -440.280625
Free energy at 298.15 K (Hartree): -440.328733
Heat capacity at 298.15 K (cal/mol K): 34.708
Atomization energy at 0 K (kcal/mol): -1879.3844349281
Atomization energy at 298.15 K (kcal/mol): -1890.835846669
Atomization enthalpy at 298.15 K (kcal/mol): -1902.097750692
Atomization free energy at 298.15 K (kcal/mol): -1746.152351557