Molecule SMILES: c1c(onn1)CCCO
Rotational constants A, B, C (GHz): 6.34825, 0.65384, 0.59938
Dipole moment mu (Debye): 4.9064
Isotropic polarizability alpha (Bohr^3): 70.95
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1749.4924
Zero-point vibrational energy (Hartree): 0.134934
Internal energy at 0 K (Hartree): -455.120156
Internal energy at 298.15 K (Hartree): -455.111171
Enthalpy at 298.15 K (Hartree): -455.110227
Free energy at 298.15 K (Hartree): -455.155557
Heat capacity at 298.15 K (cal/mol K): 31.144
Atomization energy at 0 K (kcal/mol): -1623.5113650881
Atomization energy at 298.15 K (kcal/mol): -1632.981730916
Atomization enthalpy at 298.15 K (kcal/mol): -1642.464646924
Atomization free energy at 298.15 K (kcal/mol): -1508.969637282