Molecule SMILES: c1c(ocn1)CCO
Rotational constants A, B, C (GHz): 6.99272, 1.06264, 0.97743
Dipole moment mu (Debye): 2.1594
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1146.3894
Zero-point vibrational energy (Hartree): 0.119819
Internal energy at 0 K (Hartree): -399.824989
Internal energy at 298.15 K (Hartree): -399.817435
Enthalpy at 298.15 K (Hartree): -399.816491
Free energy at 298.15 K (Hartree): -399.857785
Heat capacity at 298.15 K (cal/mol K): 26.451
Atomization energy at 0 K (kcal/mol): -1491.0862582911
Atomization energy at 298.15 K (kcal/mol): -1499.6774840101
Atomization enthalpy at 298.15 K (kcal/mol): -1507.975035517
Atomization free energy at 298.15 K (kcal/mol): -1391.03057575