Molecule SMILES: c1c(nco1)CCCO
Rotational constants A, B, C (GHz): 6.08638, 0.65596, 0.59871
Dipole moment mu (Debye): 1.0888
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1773.1497
Zero-point vibrational energy (Hartree): 0.148041
Internal energy at 0 K (Hartree): -439.111324
Internal energy at 298.15 K (Hartree): -439.102384
Enthalpy at 298.15 K (Hartree): -439.10144
Free energy at 298.15 K (Hartree): -439.146528
Heat capacity at 298.15 K (cal/mol K): 31.432
Atomization energy at 0 K (kcal/mol): -1766.5733769441
Atomization energy at 298.15 K (kcal/mol): -1776.9611609301
Atomization enthalpy at 298.15 K (kcal/mol): -1787.037072943
Atomization free energy at 298.15 K (kcal/mol): -1645.5306558981