Molecule SMILES: OCC1CCCC(=N)O1
Rotational constants A, B, C (GHz): 2.47966, 1.29917, 0.89735
Dipole moment mu (Debye): 2.7403
Isotropic polarizability alpha (Bohr^3): 77.02
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1300.0523
Zero-point vibrational energy (Hartree): 0.172533
Internal energy at 0 K (Hartree): -440.307703
Internal energy at 298.15 K (Hartree): -440.298993
Enthalpy at 298.15 K (Hartree): -440.298049
Free energy at 298.15 K (Hartree): -440.341404
Heat capacity at 298.15 K (cal/mol K): 33.066
Atomization energy at 0 K (kcal/mol): -1889.4603469411
Atomization energy at 298.15 K (kcal/mol): -1901.769563485
Atomization enthalpy at 298.15 K (kcal/mol): -1913.031467508
Atomization free energy at 298.15 K (kcal/mol): -1754.1035180961