Molecule SMILES: OCCCC1COC1=N
Rotational constants A, B, C (GHz): 3.70676, 0.72474, 0.63526
Dipole moment mu (Debye): 2.2655
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1731.257
Zero-point vibrational energy (Hartree): 0.170737
Internal energy at 0 K (Hartree): -440.279339
Internal energy at 298.15 K (Hartree): -440.26974
Enthalpy at 298.15 K (Hartree): -440.268795
Free energy at 298.15 K (Hartree): -440.314903
Heat capacity at 298.15 K (cal/mol K): 34.264
Atomization energy at 0 K (kcal/mol): -1871.6616816651
Atomization energy at 298.15 K (kcal/mol): -1883.4130427081
Atomization enthalpy at 298.15 K (kcal/mol): -1894.674319222
Atomization free energy at 298.15 K (kcal/mol): -1737.473902087