Molecule SMILES: CCC1(C#N)C(O)C1O
Rotational constants A, B, C (GHz): 1.98431, 1.42167, 1.12392
Dipole moment mu (Debye): 4.6815
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1176.2294
Zero-point vibrational energy (Hartree): 0.145707
Internal energy at 0 K (Hartree): -439.076645
Internal energy at 298.15 K (Hartree): -439.066878
Enthalpy at 298.15 K (Hartree): -439.065934
Free energy at 298.15 K (Hartree): -439.111173
Heat capacity at 298.15 K (cal/mol K): 35.543
Atomization energy at 0 K (kcal/mol): -1744.811992333
Atomization energy at 298.15 K (kcal/mol): -1754.680826376
Atomization enthalpy at 298.15 K (kcal/mol): -1764.7567383891
Atomization free energy at 298.15 K (kcal/mol): -1623.345075203