Molecule SMILES: CC1(CC1)CNC(=O)N
Rotational constants A, B, C (GHz): 3.05849, 0.98919, 0.87691
Dipole moment mu (Debye): 3.4534
Isotropic polarizability alpha (Bohr^3): 79.4
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.2986
Electronic spatial extent r2 (Bohr^2): 1412.7043
Zero-point vibrational energy (Hartree): 0.182466
Internal energy at 0 K (Hartree): -420.441955
Internal energy at 298.15 K (Hartree): -420.43195
Enthalpy at 298.15 K (Hartree): -420.431006
Free energy at 298.15 K (Hartree): -420.477267
Heat capacity at 298.15 K (cal/mol K): 37.453
Atomization energy at 0 K (kcal/mol): -1961.433746714
Atomization energy at 298.15 K (kcal/mol): -1973.818891847
Atomization enthalpy at 298.15 K (kcal/mol): -1985.6737918751
Atomization free energy at 298.15 K (kcal/mol): -1820.350270735