Molecule SMILES: CC1CCNC(=O)N1C
Rotational constants A, B, C (GHz): 2.10665, 1.77989, 1.02639
Dipole moment mu (Debye): 4.0023
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1193.9755
Zero-point vibrational energy (Hartree): 0.1847
Internal energy at 0 K (Hartree): -420.464898
Internal energy at 298.15 K (Hartree): -420.455756
Enthalpy at 298.15 K (Hartree): -420.454812
Free energy at 298.15 K (Hartree): -420.498756
Heat capacity at 298.15 K (cal/mol K): 34.447
Atomization energy at 0 K (kcal/mol): -1975.830685701
Atomization energy at 298.15 K (kcal/mol): -1988.7573711011
Atomization enthalpy at 298.15 K (kcal/mol): -2000.6122711291
Atomization free energy at 298.15 K (kcal/mol): -1833.834811636