Molecule SMILES: CC1(C)C2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.7342, 1.58423, 1.35634
Dipole moment mu (Debye): 3.8166
Isotropic polarizability alpha (Bohr^3): 78.46
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1039.7486
Zero-point vibrational energy (Hartree): 0.171798
Internal energy at 0 K (Hartree): -403.163752
Internal energy at 298.15 K (Hartree): -403.155485
Enthalpy at 298.15 K (Hartree): -403.154541
Free energy at 298.15 K (Hartree): -403.195966
Heat capacity at 298.15 K (cal/mol K): 33.13
Atomization energy at 0 K (kcal/mol): -1935.8056516451
Atomization energy at 298.15 K (kcal/mol): -1948.3934821851
Atomization enthalpy at 298.15 K (kcal/mol): -1959.655386208
Atomization free energy at 298.15 K (kcal/mol): -1799.7717405891