Molecule SMILES: c1[nH]c2c(n1)CCCO2
Rotational constants A, B, C (GHz): 3.43884, 1.61666, 1.14169
Dipole moment mu (Debye): 2.645
Isotropic polarizability alpha (Bohr^3): 73.83
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): 0.0451
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1033.9408
Zero-point vibrational energy (Hartree): 0.140353
Internal energy at 0 K (Hartree): -418.054089
Internal energy at 298.15 K (Hartree): -418.04719
Enthalpy at 298.15 K (Hartree): -418.046246
Free energy at 298.15 K (Hartree): -418.085265
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1718.729580748
Atomization energy at 298.15 K (kcal/mol): -1729.509557859
Atomization enthalpy at 298.15 K (kcal/mol): -1738.992473867
Atomization free energy at 298.15 K (kcal/mol): -1601.792651089