Molecule SMILES: c1nc([nH]n1)CCCO
Rotational constants A, B, C (GHz): 5.78809, 0.65992, 0.62588
Dipole moment mu (Debye): 1.9099
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 1739.1044
Zero-point vibrational energy (Hartree): 0.149674
Internal energy at 0 K (Hartree): -435.290442
Internal energy at 298.15 K (Hartree): -435.281556
Enthalpy at 298.15 K (Hartree): -435.280612
Free energy at 298.15 K (Hartree): -435.326021
Heat capacity at 298.15 K (cal/mol K): 31.182
Atomization energy at 0 K (kcal/mol): -1718.096424167
Atomization energy at 298.15 K (kcal/mol): -1728.51746613
Atomization enthalpy at 298.15 K (kcal/mol): -1738.593378143
Atomization free energy at 298.15 K (kcal/mol): -1596.92882883