Molecule SMILES: CC1NC11CC=CC1=O
Rotational constants A, B, C (GHz): 2.68303, 1.51856, 1.12739
Dipole moment mu (Debye): 2.9647
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1112.8446
Zero-point vibrational energy (Hartree): 0.148512
Internal energy at 0 K (Hartree): -401.969616
Internal energy at 298.15 K (Hartree): -401.961513
Enthalpy at 298.15 K (Hartree): -401.960569
Free energy at 298.15 K (Hartree): -402.002246
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1814.326184335
Atomization energy at 298.15 K (kcal/mol): -1825.2398208631
Atomization enthalpy at 298.15 K (kcal/mol): -1835.315732876
Atomization free energy at 298.15 K (kcal/mol): -1691.9242787951