Molecule SMILES: C1C=CC=CCN1C=O
Rotational constants A, B, C (GHz): 2.69581, 1.44215, 1.10276
Dipole moment mu (Debye): 3.5712
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1905
Electronic spatial extent r2 (Bohr^2): 1125.5684
Zero-point vibrational energy (Hartree): 0.149799
Internal energy at 0 K (Hartree): -401.980575
Internal energy at 298.15 K (Hartree): -401.972589
Enthalpy at 298.15 K (Hartree): -401.971645
Free energy at 298.15 K (Hartree): -402.014003
Heat capacity at 298.15 K (cal/mol K): 29.983
Atomization energy at 0 K (kcal/mol): -1821.203055466
Atomization energy at 298.15 K (kcal/mol): -1832.1901105471
Atomization enthalpy at 298.15 K (kcal/mol): -1842.26602256
Atomization free energy at 298.15 K (kcal/mol): -1699.301902108