Molecule SMILES: CC1OCCCC(=N)O1
Rotational constants A, B, C (GHz): 2.04596, 1.81558, 1.14487
Dipole moment mu (Debye): 2.4131
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1128.8857
Zero-point vibrational energy (Hartree): 0.172009
Internal energy at 0 K (Hartree): -440.302612
Internal energy at 298.15 K (Hartree): -440.293921
Enthalpy at 298.15 K (Hartree): -440.292977
Free energy at 298.15 K (Hartree): -440.336383
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1886.2656986221
Atomization energy at 298.15 K (kcal/mol): -1898.5868378371
Atomization enthalpy at 298.15 K (kcal/mol): -1909.84874186
Atomization free energy at 298.15 K (kcal/mol): -1750.9527954071