Molecule SMILES: CCCN=C1OCC1C
Rotational constants A, B, C (GHz): 3.76794, 0.73389, 0.66126
Dipole moment mu (Debye): 2.0801
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1811.4216
Zero-point vibrational energy (Hartree): 0.193041
Internal energy at 0 K (Hartree): -404.355659
Internal energy at 298.15 K (Hartree): -404.345342
Enthalpy at 298.15 K (Hartree): -404.344397
Free energy at 298.15 K (Hartree): -404.392679
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -2055.886401394
Atomization energy at 298.15 K (kcal/mol): -2068.9649439721
Atomization enthalpy at 298.15 K (kcal/mol): -2081.412212496
Atomization free energy at 298.15 K (kcal/mol): -1909.49733682