Molecule SMILES: CC1C=CCNCC1=O
Rotational constants A, B, C (GHz): 2.17245, 1.63048, 1.09876
Dipole moment mu (Debye): 2.6703
Isotropic polarizability alpha (Bohr^3): 81.94
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1162.6464
Zero-point vibrational energy (Hartree): 0.172407
Internal energy at 0 K (Hartree): -403.160657
Internal energy at 298.15 K (Hartree): -403.151876
Enthalpy at 298.15 K (Hartree): -403.150932
Free energy at 298.15 K (Hartree): -403.194461
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1933.8635112901
Atomization energy at 298.15 K (kcal/mol): -1946.1288022041
Atomization enthalpy at 298.15 K (kcal/mol): -1957.390706227
Atomization free energy at 298.15 K (kcal/mol): -1798.8273395441