Molecule SMILES: CN(CC1CC1)C(=O)N
Rotational constants A, B, C (GHz): 2.89577, 1.06753, 0.87856
Dipole moment mu (Debye): 3.6053
Isotropic polarizability alpha (Bohr^3): 79.91
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1390.668
Zero-point vibrational energy (Hartree): 0.182779
Internal energy at 0 K (Hartree): -420.429861
Internal energy at 298.15 K (Hartree): -420.419821
Enthalpy at 298.15 K (Hartree): -420.418876
Free energy at 298.15 K (Hartree): -420.465564
Heat capacity at 298.15 K (cal/mol K): 36.475
Atomization energy at 0 K (kcal/mol): -1953.8446528681
Atomization energy at 298.15 K (kcal/mol): -1966.2078351861
Atomization enthalpy at 298.15 K (kcal/mol): -1978.062107705
Atomization free energy at 298.15 K (kcal/mol): -1813.006532908