Molecule SMILES: CC1CCNC(=O)NC1
Rotational constants A, B, C (GHz): 2.89305, 1.23041, 0.97111
Dipole moment mu (Debye): 3.9064
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2943
Electronic spatial extent r2 (Bohr^2): 1270.2396
Zero-point vibrational energy (Hartree): 0.185807
Internal energy at 0 K (Hartree): -420.460352
Internal energy at 298.15 K (Hartree): -420.451484
Enthalpy at 298.15 K (Hartree): -420.45054
Free energy at 298.15 K (Hartree): -420.493706
Heat capacity at 298.15 K (cal/mol K): 34.175
Atomization energy at 0 K (kcal/mol): -1972.978029787
Atomization energy at 298.15 K (kcal/mol): -1986.0766526531
Atomization enthalpy at 298.15 K (kcal/mol): -1997.931552681
Atomization free energy at 298.15 K (kcal/mol): -1830.665891186