Molecule SMILES: CCC1(C)C2CC(=O)N12
Rotational constants A, B, C (GHz): 2.32054, 1.57448, 1.19573
Dipole moment mu (Debye): 3.8037
Isotropic polarizability alpha (Bohr^3): 79.05
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1128.5129
Zero-point vibrational energy (Hartree): 0.169392
Internal energy at 0 K (Hartree): -403.141477
Internal energy at 298.15 K (Hartree): -403.132337
Enthalpy at 298.15 K (Hartree): -403.131393
Free energy at 298.15 K (Hartree): -403.175195
Heat capacity at 298.15 K (cal/mol K): 34.532
Atomization energy at 0 K (kcal/mol): -1921.8278886701
Atomization energy at 298.15 K (kcal/mol): -1933.8679038531
Atomization enthalpy at 298.15 K (kcal/mol): -1945.129807876
Atomization free energy at 298.15 K (kcal/mol): -1786.7377511501