Molecule SMILES: NC(=O)C1CC11CCC1
Rotational constants A, B, C (GHz): 3.00508, 1.10798, 1.06536
Dipole moment mu (Debye): 3.2883
Isotropic polarizability alpha (Bohr^3): 80.75
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1253.2167
Zero-point vibrational energy (Hartree): 0.17067
Internal energy at 0 K (Hartree): -403.165314
Internal energy at 298.15 K (Hartree): -403.155887
Enthalpy at 298.15 K (Hartree): -403.154943
Free energy at 298.15 K (Hartree): -403.20072
Heat capacity at 298.15 K (cal/mol K): 34.469
Atomization energy at 0 K (kcal/mol): -1936.785820703
Atomization energy at 298.15 K (kcal/mol): -1948.645740803
Atomization enthalpy at 298.15 K (kcal/mol): -1959.907644826
Atomization free energy at 298.15 K (kcal/mol): -1802.754918375