Molecule SMILES: CCC1=CC(=O)N(C1)C
Rotational constants A, B, C (GHz): 3.34473, 1.02841, 0.84015
Dipole moment mu (Debye): 4.4935
Isotropic polarizability alpha (Bohr^3): 84.21
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.211
Electronic spatial extent r2 (Bohr^2): 1423.4901
Zero-point vibrational energy (Hartree): 0.17091
Internal energy at 0 K (Hartree): -403.209147
Internal energy at 298.15 K (Hartree): -403.199631
Enthalpy at 298.15 K (Hartree): -403.198687
Free energy at 298.15 K (Hartree): -403.244099
Heat capacity at 298.15 K (cal/mol K): 34.113
Atomization energy at 0 K (kcal/mol): -1964.2914227
Atomization energy at 298.15 K (kcal/mol): -1976.0954944991
Atomization enthalpy at 298.15 K (kcal/mol): -1987.357398522
Atomization free energy at 298.15 K (kcal/mol): -1829.9756312861