Molecule SMILES: CC1=CCCCC(=O)N1
Rotational constants A, B, C (GHz): 2.06375, 1.64133, 0.96169
Dipole moment mu (Debye): 3.1096
Isotropic polarizability alpha (Bohr^3): 83.92
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1244.6064
Zero-point vibrational energy (Hartree): 0.172935
Internal energy at 0 K (Hartree): -403.208148
Internal energy at 298.15 K (Hartree): -403.199488
Enthalpy at 298.15 K (Hartree): -403.198544
Free energy at 298.15 K (Hartree): -403.241545
Heat capacity at 298.15 K (cal/mol K): 33.086
Atomization energy at 0 K (kcal/mol): -1963.6645412091
Atomization energy at 298.15 K (kcal/mol): -1976.0057607121
Atomization enthalpy at 298.15 K (kcal/mol): -1987.267664735
Atomization free energy at 298.15 K (kcal/mol): -1828.3729733001