Molecule SMILES: NC(=O)C1C2C3CC3N12
Rotational constants A, B, C (GHz): 3.05188, 1.43083, 1.39769
Dipole moment mu (Debye): 2.5163
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 997.5727
Zero-point vibrational energy (Hartree): 0.136018
Internal energy at 0 K (Hartree): -417.937128
Internal energy at 298.15 K (Hartree): -417.929147
Enthalpy at 298.15 K (Hartree): -417.928203
Free energy at 298.15 K (Hartree): -417.969715
Heat capacity at 298.15 K (cal/mol K): 30.819
Atomization energy at 0 K (kcal/mol): -1645.335500599
Atomization energy at 298.15 K (kcal/mol): -1655.436512972
Atomization enthalpy at 298.15 K (kcal/mol): -1664.91942898
Atomization free energy at 298.15 K (kcal/mol): -1529.283986139