Molecule SMILES: c1cnoc1CCCO
Rotational constants A, B, C (GHz): 5.49379, 0.66976, 0.63817
Dipole moment mu (Debye): 3.9641
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): -0.0071
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1726.2545
Zero-point vibrational energy (Hartree): 0.147588
Internal energy at 0 K (Hartree): -439.078511
Internal energy at 298.15 K (Hartree): -439.069532
Enthalpy at 298.15 K (Hartree): -439.068588
Free energy at 298.15 K (Hartree): -439.11385
Heat capacity at 298.15 K (cal/mol K): 31.562
Atomization energy at 0 K (kcal/mol): -1745.9829241271
Atomization energy at 298.15 K (kcal/mol): -1756.346235262
Atomization enthalpy at 298.15 K (kcal/mol): -1766.422147275
Atomization free energy at 298.15 K (kcal/mol): -1625.0249167961