Molecule SMILES: NC(=O)CC1CCC=C1
Rotational constants A, B, C (GHz): 4.21721, 0.87974, 0.78677
Dipole moment mu (Debye): 3.4087
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1479.5146
Zero-point vibrational energy (Hartree): 0.171324
Internal energy at 0 K (Hartree): -403.201295
Internal energy at 298.15 K (Hartree): -403.191886
Enthalpy at 298.15 K (Hartree): -403.190941
Free energy at 298.15 K (Hartree): -403.237113
Heat capacity at 298.15 K (cal/mol K): 34.159
Atomization energy at 0 K (kcal/mol): -1959.364222032
Atomization energy at 298.15 K (kcal/mol): -1971.235437294
Atomization enthalpy at 298.15 K (kcal/mol): -1982.496713808
Atomization free energy at 298.15 K (kcal/mol): -1825.591853412