Molecule SMILES: CC1CCCNC(=O)N1
Rotational constants A, B, C (GHz): 2.12052, 1.58134, 1.01103
Dipole moment mu (Debye): 3.9568
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0643
HOMO-LUMO gap (Hartree): 0.2951
Electronic spatial extent r2 (Bohr^2): 1227.1083
Zero-point vibrational energy (Hartree): 0.185656
Internal energy at 0 K (Hartree): -420.4628
Internal energy at 298.15 K (Hartree): -420.453923
Enthalpy at 298.15 K (Hartree): -420.452979
Free energy at 298.15 K (Hartree): -420.496199
Heat capacity at 298.15 K (cal/mol K): 34.185
Atomization energy at 0 K (kcal/mol): -1974.5141718191
Atomization energy at 298.15 K (kcal/mol): -1987.607147104
Atomization enthalpy at 298.15 K (kcal/mol): -1999.4620471321
Atomization free energy at 298.15 K (kcal/mol): -1832.230271123