Molecule SMILES: N=C1OCC11CCCO1
Rotational constants A, B, C (GHz): 3.07548, 1.33967, 1.22375
Dipole moment mu (Debye): 2.8093
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2734
Electronic spatial extent r2 (Bohr^2): 1090.0017
Zero-point vibrational energy (Hartree): 0.14919
Internal energy at 0 K (Hartree): -439.088588
Internal energy at 298.15 K (Hartree): -439.08074
Enthalpy at 298.15 K (Hartree): -439.079796
Free energy at 298.15 K (Hartree): -439.121712
Heat capacity at 298.15 K (cal/mol K): 29.543
Atomization energy at 0 K (kcal/mol): -1752.3063323201
Atomization energy at 298.15 K (kcal/mol): -1763.3793561341
Atomization enthalpy at 298.15 K (kcal/mol): -1773.455268147
Atomization free energy at 298.15 K (kcal/mol): -1629.958392554