Molecule SMILES: CCN=C1C=CCCO1
Rotational constants A, B, C (GHz): 4.468, 0.91465, 0.78497
Dipole moment mu (Debye): 2.9972
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0268
HOMO-LUMO gap (Hartree): 0.207
Electronic spatial extent r2 (Bohr^2): 1504.2575
Zero-point vibrational energy (Hartree): 0.171637
Internal energy at 0 K (Hartree): -403.174543
Internal energy at 298.15 K (Hartree): -403.165659
Enthalpy at 298.15 K (Hartree): -403.164715
Free energy at 298.15 K (Hartree): -403.208988
Heat capacity at 298.15 K (cal/mol K): 32.888
Atomization energy at 0 K (kcal/mol): -1942.5771012641
Atomization energy at 298.15 K (kcal/mol): -1954.777758751
Atomization enthalpy at 298.15 K (kcal/mol): -1966.039662774
Atomization free energy at 298.15 K (kcal/mol): -1807.943162787