Molecule SMILES: C1CN2C1=CC(=O)CC2
Rotational constants A, B, C (GHz): 3.63948, 1.33051, 1.01379
Dipole moment mu (Debye): 5.2683
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2122
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1151.9508
Zero-point vibrational energy (Hartree): 0.150087
Internal energy at 0 K (Hartree): -401.974116
Internal energy at 298.15 K (Hartree): -401.966634
Enthalpy at 298.15 K (Hartree): -401.96569
Free energy at 298.15 K (Hartree): -402.00608
Heat capacity at 298.15 K (cal/mol K): 29.109
Atomization energy at 0 K (kcal/mol): -1817.149974835
Atomization energy at 298.15 K (kcal/mol): -1828.453294452
Atomization enthalpy at 298.15 K (kcal/mol): -1838.529206465
Atomization free energy at 298.15 K (kcal/mol): -1694.3301483011