Molecule SMILES: CC1=C2CCN2C(=O)C1
Rotational constants A, B, C (GHz): 2.20192, 1.7787, 1.00873
Dipole moment mu (Debye): 4.0504
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): 0.0041
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1167.8608
Zero-point vibrational energy (Hartree): 0.148037
Internal energy at 0 K (Hartree): -401.972694
Internal energy at 298.15 K (Hartree): -401.964287
Enthalpy at 298.15 K (Hartree): -401.963343
Free energy at 298.15 K (Hartree): -402.007399
Heat capacity at 298.15 K (cal/mol K): 30.867
Atomization energy at 0 K (kcal/mol): -1816.257657037
Atomization energy at 298.15 K (kcal/mol): -1826.9805308291
Atomization enthalpy at 298.15 K (kcal/mol): -1837.056442842
Atomization free energy at 298.15 K (kcal/mol): -1695.1578326721