Molecule SMILES: NC(=O)C1C2CCCC12
Rotational constants A, B, C (GHz): 2.5796, 1.44897, 1.35268
Dipole moment mu (Debye): 3.3691
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1072.8572
Zero-point vibrational energy (Hartree): 0.172982
Internal energy at 0 K (Hartree): -403.186896
Internal energy at 298.15 K (Hartree): -403.178219
Enthalpy at 298.15 K (Hartree): -403.177275
Free energy at 298.15 K (Hartree): -403.221392
Heat capacity at 298.15 K (cal/mol K): 32.807
Atomization energy at 0 K (kcal/mol): -1950.328719941
Atomization energy at 298.15 K (kcal/mol): -1962.659271791
Atomization enthalpy at 298.15 K (kcal/mol): -1973.921175814
Atomization free energy at 298.15 K (kcal/mol): -1815.726784423