Molecule SMILES: CN=C1CC=CCO1
Rotational constants A, B, C (GHz): 4.44187, 1.59691, 1.22359
Dipole moment mu (Debye): 2.8661
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 992.0736
Zero-point vibrational energy (Hartree): 0.142271
Internal energy at 0 K (Hartree): -363.874789
Internal energy at 298.15 K (Hartree): -363.866699
Enthalpy at 298.15 K (Hartree): -363.865755
Free energy at 298.15 K (Hartree): -363.908574
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -1658.66943934
Atomization energy at 298.15 K (kcal/mol): -1668.702053232
Atomization enthalpy at 298.15 K (kcal/mol): -1678.185596749
Atomization free energy at 298.15 K (kcal/mol): -1546.1194251