Molecule SMILES: c1c(nco1)CCO
Rotational constants A, B, C (GHz): 6.87436, 1.0405, 0.96082
Dipole moment mu (Debye): 1.2868
Isotropic polarizability alpha (Bohr^3): 62.39
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1160.9667
Zero-point vibrational energy (Hartree): 0.119963
Internal energy at 0 K (Hartree): -399.824249
Internal energy at 298.15 K (Hartree): -399.816763
Enthalpy at 298.15 K (Hartree): -399.815819
Free energy at 298.15 K (Hartree): -399.856941
Heat capacity at 298.15 K (cal/mol K): 26.475
Atomization energy at 0 K (kcal/mol): -1490.6219016311
Atomization energy at 298.15 K (kcal/mol): -1499.2557979621
Atomization enthalpy at 298.15 K (kcal/mol): -1507.553349469
Atomization free energy at 298.15 K (kcal/mol): -1390.5009581541