Molecule SMILES: c1c(non1)CCCO
Rotational constants A, B, C (GHz): 5.65337, 0.64966, 0.62111
Dipole moment mu (Debye): 4.5185
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2773
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 1736.603
Zero-point vibrational energy (Hartree): 0.135496
Internal energy at 0 K (Hartree): -455.100944
Internal energy at 298.15 K (Hartree): -455.092095
Enthalpy at 298.15 K (Hartree): -455.091151
Free energy at 298.15 K (Hartree): -455.136283
Heat capacity at 298.15 K (cal/mol K): 30.684
Atomization energy at 0 K (kcal/mol): -1611.4556621801
Atomization energy at 298.15 K (kcal/mol): -1621.011369232
Atomization enthalpy at 298.15 K (kcal/mol): -1630.4942852401
Atomization free energy at 298.15 K (kcal/mol): -1496.875028816