Molecule SMILES: CCCC1COC(=N)O1
Rotational constants A, B, C (GHz): 3.21919, 0.93379, 0.81079
Dipole moment mu (Debye): 4.1888
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1487.8376
Zero-point vibrational energy (Hartree): 0.17141
Internal energy at 0 K (Hartree): -440.317507
Internal energy at 298.15 K (Hartree): -440.308383
Enthalpy at 298.15 K (Hartree): -440.307438
Free energy at 298.15 K (Hartree): -440.3524
Heat capacity at 298.15 K (cal/mol K): 33.035
Atomization energy at 0 K (kcal/mol): -1895.6124451771
Atomization energy at 298.15 K (kcal/mol): -1907.661872995
Atomization enthalpy at 298.15 K (kcal/mol): -1918.923149509
Atomization free energy at 298.15 K (kcal/mol): -1761.00360706