Molecule SMILES: NC(=O)CCCC1CO1
Rotational constants A, B, C (GHz): 5.3708, 0.55053, 0.53586
Dipole moment mu (Debye): 3.8115
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0331
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 2044.9601
Zero-point vibrational energy (Hartree): 0.169197
Internal energy at 0 K (Hartree): -440.300936
Internal energy at 298.15 K (Hartree): -440.290528
Enthalpy at 298.15 K (Hartree): -440.289584
Free energy at 298.15 K (Hartree): -440.338535
Heat capacity at 298.15 K (cal/mol K): 35.841
Atomization energy at 0 K (kcal/mol): -1885.213993538
Atomization energy at 298.15 K (kcal/mol): -1896.4576998001
Atomization enthalpy at 298.15 K (kcal/mol): -1907.719603823
Atomization free energy at 298.15 K (kcal/mol): -1752.303194775