Molecule SMILES: C1CC=C(C1)CC(=O)N
Rotational constants A, B, C (GHz): 3.73238, 0.89715, 0.88211
Dipole moment mu (Debye): 3.6847
Isotropic polarizability alpha (Bohr^3): 82.04
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1411.3379
Zero-point vibrational energy (Hartree): 0.171804
Internal energy at 0 K (Hartree): -403.206799
Internal energy at 298.15 K (Hartree): -403.197531
Enthalpy at 298.15 K (Hartree): -403.196587
Free energy at 298.15 K (Hartree): -403.241883
Heat capacity at 298.15 K (cal/mol K): 34.03
Atomization energy at 0 K (kcal/mol): -1962.818031568
Atomization energy at 298.15 K (kcal/mol): -1974.777725599
Atomization enthalpy at 298.15 K (kcal/mol): -1986.039629622
Atomization free energy at 298.15 K (kcal/mol): -1828.585071342