Molecule SMILES: CC1=CC2(CO)CN2C1
Rotational constants A, B, C (GHz): 3.08535, 1.18418, 0.96656
Dipole moment mu (Debye): 0.9224
Isotropic polarizability alpha (Bohr^3): 81.75
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1282.3804
Zero-point vibrational energy (Hartree): 0.170541
Internal energy at 0 K (Hartree): -403.128924
Internal energy at 298.15 K (Hartree): -403.119934
Enthalpy at 298.15 K (Hartree): -403.11899
Free energy at 298.15 K (Hartree): -403.162571
Heat capacity at 298.15 K (cal/mol K): 34.02
Atomization energy at 0 K (kcal/mol): -1913.9507681931
Atomization energy at 298.15 K (kcal/mol): -1926.0849097261
Atomization enthalpy at 298.15 K (kcal/mol): -1937.346813749
Atomization free energy at 298.15 K (kcal/mol): -1778.8160775341