Molecule SMILES: CC1C=CC(=O)CN1C
Rotational constants A, B, C (GHz): 2.73882, 1.37401, 0.96447
Dipole moment mu (Debye): 3.8163
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1715
Electronic spatial extent r2 (Bohr^2): 1238.2343
Zero-point vibrational energy (Hartree): 0.170879
Internal energy at 0 K (Hartree): -403.169771
Internal energy at 298.15 K (Hartree): -403.160913
Enthalpy at 298.15 K (Hartree): -403.159969
Free energy at 298.15 K (Hartree): -403.203257
Heat capacity at 298.15 K (cal/mol K): 33.592
Atomization energy at 0 K (kcal/mol): -1939.5826283161
Atomization energy at 298.15 K (kcal/mol): -1951.7996010371
Atomization enthalpy at 298.15 K (kcal/mol): -1963.06150506
Atomization free energy at 298.15 K (kcal/mol): -1804.3469087081