Molecule SMILES: COC(=O)N1CCCC1
Rotational constants A, B, C (GHz): 3.87844, 1.03896, 0.84848
Dipole moment mu (Debye): 2.6714
Isotropic polarizability alpha (Bohr^3): 77.13
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.2911
Electronic spatial extent r2 (Bohr^2): 1386.0639
Zero-point vibrational energy (Hartree): 0.172157
Internal energy at 0 K (Hartree): -440.342243
Internal energy at 298.15 K (Hartree): -440.332884
Enthalpy at 298.15 K (Hartree): -440.33194
Free energy at 298.15 K (Hartree): -440.377517
Heat capacity at 298.15 K (cal/mol K): 32.83
Atomization energy at 0 K (kcal/mol): -1911.134507801
Atomization energy at 298.15 K (kcal/mol): -1923.036471004
Atomization enthalpy at 298.15 K (kcal/mol): -1934.298375027
Atomization free energy at 298.15 K (kcal/mol): -1776.7647506131