Molecule SMILES: OC1CC11CCNC1=O
Rotational constants A, B, C (GHz): 2.51001, 1.52936, 1.13155
Dipole moment mu (Debye): 2.7624
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1102.3014
Zero-point vibrational energy (Hartree): 0.148945
Internal energy at 0 K (Hartree): -439.117228
Internal energy at 298.15 K (Hartree): -439.108858
Enthalpy at 298.15 K (Hartree): -439.107913
Free energy at 298.15 K (Hartree): -439.150206
Heat capacity at 298.15 K (cal/mol K): 31.713
Atomization energy at 0 K (kcal/mol): -1770.2781900801
Atomization energy at 298.15 K (kcal/mol): -1781.0236541961
Atomization enthalpy at 298.15 K (kcal/mol): -1791.0989387
Atomization free energy at 298.15 K (kcal/mol): -1647.8386340001