Molecule SMILES: CC1=C(CCCC1=O)N
Rotational constants A, B, C (GHz): 2.05307, 1.77653, 0.99142
Dipole moment mu (Debye): 5.3251
Isotropic polarizability alpha (Bohr^3): 85.79
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.192
Electronic spatial extent r2 (Bohr^2): 1204.3272
Zero-point vibrational energy (Hartree): 0.172062
Internal energy at 0 K (Hartree): -403.210399
Internal energy at 298.15 K (Hartree): -403.201372
Enthalpy at 298.15 K (Hartree): -403.200427
Free energy at 298.15 K (Hartree): -403.243781
Heat capacity at 298.15 K (cal/mol K): 34.696
Atomization energy at 0 K (kcal/mol): -1965.077063968
Atomization energy at 298.15 K (kcal/mol): -1977.1879876681
Atomization enthalpy at 298.15 K (kcal/mol): -1988.449264182
Atomization free energy at 298.15 K (kcal/mol): -1829.776083424