Molecule SMILES: c1c2c(n[nH]1)CCCO2
Rotational constants A, B, C (GHz): 3.45815, 1.58734, 1.12955
Dipole moment mu (Debye): 0.6696
Isotropic polarizability alpha (Bohr^3): 74.1
HOMO energy (Hartree): -0.2041
LUMO energy (Hartree): 0.0246
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1041.4733
Zero-point vibrational energy (Hartree): 0.140379
Internal energy at 0 K (Hartree): -418.035122
Internal energy at 298.15 K (Hartree): -418.028228
Enthalpy at 298.15 K (Hartree): -418.027284
Free energy at 298.15 K (Hartree): -418.066312
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1706.827617545
Atomization energy at 298.15 K (kcal/mol): -1717.610732201
Atomization enthalpy at 298.15 K (kcal/mol): -1727.093648209
Atomization free energy at 298.15 K (kcal/mol): -1589.899473012