Molecule SMILES: CCCC1NC(=O)C1O
Rotational constants A, B, C (GHz): 3.13815, 0.87712, 0.77079
Dipole moment mu (Debye): 2.8411
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 1542.9912
Zero-point vibrational energy (Hartree): 0.169542
Internal energy at 0 K (Hartree): -440.308212
Internal energy at 298.15 K (Hartree): -440.298118
Enthalpy at 298.15 K (Hartree): -440.297174
Free energy at 298.15 K (Hartree): -440.344042
Heat capacity at 298.15 K (cal/mol K): 35.837
Atomization energy at 0 K (kcal/mol): -1889.7797490221
Atomization energy at 298.15 K (kcal/mol): -1901.22049311
Atomization enthalpy at 298.15 K (kcal/mol): -1912.482397133
Atomization free energy at 298.15 K (kcal/mol): -1755.758886838