Molecule SMILES: CCC1CC(=O)NC=C1
Rotational constants A, B, C (GHz): 3.42867, 1.03284, 0.82879
Dipole moment mu (Debye): 3.0681
Isotropic polarizability alpha (Bohr^3): 82.61
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2131
Electronic spatial extent r2 (Bohr^2): 1402.7828
Zero-point vibrational energy (Hartree): 0.172249
Internal energy at 0 K (Hartree): -403.207952
Internal energy at 298.15 K (Hartree): -403.199121
Enthalpy at 298.15 K (Hartree): -403.198177
Free energy at 298.15 K (Hartree): -403.241686
Heat capacity at 298.15 K (cal/mol K): 33.484
Atomization energy at 0 K (kcal/mol): -1963.541549445
Atomization energy at 298.15 K (kcal/mol): -1975.7754649091
Atomization enthalpy at 298.15 K (kcal/mol): -1987.037368932
Atomization free energy at 298.15 K (kcal/mol): -1828.4614520691