Molecule SMILES: c1c[nH]cc1CCCO
Rotational constants A, B, C (GHz): 5.32009, 0.63984, 0.61274
Dipole moment mu (Debye): 1.8443
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): 0.0509
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1822.6656
Zero-point vibrational energy (Hartree): 0.171915
Internal energy at 0 K (Hartree): -403.18019
Internal energy at 298.15 K (Hartree): -403.170804
Enthalpy at 298.15 K (Hartree): -403.16986
Free energy at 298.15 K (Hartree): -403.215658
Heat capacity at 298.15 K (cal/mol K): 34.193
Atomization energy at 0 K (kcal/mol): -1946.120644587
Atomization energy at 298.15 K (kcal/mol): -1958.006292556
Atomization enthalpy at 298.15 K (kcal/mol): -1969.268196579
Atomization free energy at 298.15 K (kcal/mol): -1812.1286478171