Molecule SMILES: CN1C=CC=CCC1=O
Rotational constants A, B, C (GHz): 2.5515, 1.70699, 1.11279
Dipole moment mu (Debye): 2.7718
Isotropic polarizability alpha (Bohr^3): 83
HOMO energy (Hartree): -0.2119
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1093.0459
Zero-point vibrational energy (Hartree): 0.149399
Internal energy at 0 K (Hartree): -401.999464
Internal energy at 298.15 K (Hartree): -401.991324
Enthalpy at 298.15 K (Hartree): -401.99038
Free energy at 298.15 K (Hartree): -402.032239
Heat capacity at 298.15 K (cal/mol K): 30.851
Atomization energy at 0 K (kcal/mol): -1833.056072967
Atomization energy at 298.15 K (kcal/mol): -1843.9464916621
Atomization enthalpy at 298.15 K (kcal/mol): -1854.022403675
Atomization free energy at 298.15 K (kcal/mol): -1710.745156232