Molecule SMILES: c1nc(no1)CCCO
Rotational constants A, B, C (GHz): 5.72117, 0.66841, 0.63721
Dipole moment mu (Debye): 1.5639
Isotropic polarizability alpha (Bohr^3): 70.05
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 1702.4841
Zero-point vibrational energy (Hartree): 0.136209
Internal energy at 0 K (Hartree): -455.142292
Internal energy at 298.15 K (Hartree): -455.133525
Enthalpy at 298.15 K (Hartree): -455.132581
Free energy at 298.15 K (Hartree): -455.177301
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1637.401904312
Atomization energy at 298.15 K (kcal/mol): -1647.0090671021
Atomization enthalpy at 298.15 K (kcal/mol): -1656.4919831101
Atomization free energy at 298.15 K (kcal/mol): -1522.614192978