Molecule SMILES: CCCN=C1CCO1
Rotational constants A, B, C (GHz): 6.75521, 0.87623, 0.82042
Dipole moment mu (Debye): 2.0815
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2778
Electronic spatial extent r2 (Bohr^2): 1449.0692
Zero-point vibrational energy (Hartree): 0.165077
Internal energy at 0 K (Hartree): -365.063694
Internal energy at 298.15 K (Hartree): -365.054912
Enthalpy at 298.15 K (Hartree): -365.053968
Free energy at 298.15 K (Hartree): -365.09843
Heat capacity at 298.15 K (cal/mol K): 30.774
Atomization energy at 0 K (kcal/mol): -1776.866407071
Atomization energy at 298.15 K (kcal/mol): -1788.241890223
Atomization enthalpy at 298.15 K (kcal/mol): -1798.91142575
Atomization free energy at 298.15 K (kcal/mol): -1651.542192118