Molecule SMILES: CCC1=C(C(=O)NC1)C
Rotational constants A, B, C (GHz): 2.7737, 1.209, 0.90699
Dipole moment mu (Debye): 4.1965
Isotropic polarizability alpha (Bohr^3): 83.62
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0132
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1326.954
Zero-point vibrational energy (Hartree): 0.170343
Internal energy at 0 K (Hartree): -403.21845
Internal energy at 298.15 K (Hartree): -403.208436
Enthalpy at 298.15 K (Hartree): -403.207492
Free energy at 298.15 K (Hartree): -403.255141
Heat capacity at 298.15 K (cal/mol K): 35.153
Atomization energy at 0 K (kcal/mol): -1970.1291389271
Atomization energy at 298.15 K (kcal/mol): -1981.6207112441
Atomization enthalpy at 298.15 K (kcal/mol): -1992.882615267
Atomization free energy at 298.15 K (kcal/mol): -1836.9045856641