Molecule SMILES: CC1(C=CCC(=O)N1)C
Rotational constants A, B, C (GHz): 2.504, 1.40322, 1.12212
Dipole moment mu (Debye): 3.7811
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1177.86
Zero-point vibrational energy (Hartree): 0.171029
Internal energy at 0 K (Hartree): -403.208218
Internal energy at 298.15 K (Hartree): -403.199211
Enthalpy at 298.15 K (Hartree): -403.198267
Free energy at 298.15 K (Hartree): -403.242058
Heat capacity at 298.15 K (cal/mol K): 34.599
Atomization energy at 0 K (kcal/mol): -1963.708466839
Atomization energy at 298.15 K (kcal/mol): -1975.831940719
Atomization enthalpy at 298.15 K (kcal/mol): -1987.093844742
Atomization free energy at 298.15 K (kcal/mol): -1828.694885417