Molecule SMILES: c1c(nno1)OCCO
Rotational constants A, B, C (GHz): 5.65942, 0.7968, 0.73069
Dipole moment mu (Debye): 2.3996
Isotropic polarizability alpha (Bohr^3): 64.36
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1471.7804
Zero-point vibrational energy (Hartree): 0.111638
Internal energy at 0 K (Hartree): -491.035368
Internal energy at 298.15 K (Hartree): -491.027077
Enthalpy at 298.15 K (Hartree): -491.026133
Free energy at 298.15 K (Hartree): -491.069865
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1433.9728991471
Atomization energy at 298.15 K (kcal/mol): -1442.1010232241
Atomization enthalpy at 298.15 K (kcal/mol): -1450.397947222
Atomization free energy at 298.15 K (kcal/mol): -1331.978841305