Molecule SMILES: OCCCC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.83043, 0.82932, 0.70715
Dipole moment mu (Debye): 4.9601
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2733
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1590.43
Zero-point vibrational energy (Hartree): 0.145526
Internal energy at 0 K (Hartree): -439.066264
Internal energy at 298.15 K (Hartree): -439.056446
Enthalpy at 298.15 K (Hartree): -439.055502
Free energy at 298.15 K (Hartree): -439.102121
Heat capacity at 298.15 K (cal/mol K): 34.231
Atomization energy at 0 K (kcal/mol): -1738.2978214041
Atomization energy at 298.15 K (kcal/mol): -1748.1346524881
Atomization enthalpy at 298.15 K (kcal/mol): -1758.210564501
Atomization free energy at 298.15 K (kcal/mol): -1617.6648637351