Molecule SMILES: CCC1=CC2CN2C1=O
Rotational constants A, B, C (GHz): 3.30127, 1.33293, 1.05716
Dipole moment mu (Debye): 3.9837
Isotropic polarizability alpha (Bohr^3): 79.16
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1165.936
Zero-point vibrational energy (Hartree): 0.148304
Internal energy at 0 K (Hartree): -401.967905
Internal energy at 298.15 K (Hartree): -401.95974
Enthalpy at 298.15 K (Hartree): -401.958796
Free energy at 298.15 K (Hartree): -402.00099
Heat capacity at 298.15 K (cal/mol K): 30.687
Atomization energy at 0 K (kcal/mol): -1813.252516436
Atomization energy at 298.15 K (kcal/mol): -1824.1272474061
Atomization enthalpy at 298.15 K (kcal/mol): -1834.203159419
Atomization free energy at 298.15 K (kcal/mol): -1691.1361274911