Molecule SMILES: CCCC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.06239, 0.91058, 0.79577
Dipole moment mu (Debye): 1.4563
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1516.3024
Zero-point vibrational energy (Hartree): 0.169498
Internal energy at 0 K (Hartree): -440.287758
Internal energy at 298.15 K (Hartree): -440.277802
Enthalpy at 298.15 K (Hartree): -440.276858
Free energy at 298.15 K (Hartree): -440.323488
Heat capacity at 298.15 K (cal/mol K): 35.387
Atomization energy at 0 K (kcal/mol): -1876.9446799361
Atomization energy at 298.15 K (kcal/mol): -1888.472020266
Atomization enthalpy at 298.15 K (kcal/mol): -1899.7339242891
Atomization free energy at 298.15 K (kcal/mol): -1742.861066852