Molecule SMILES: CCC12C3NC1C(=O)C23
Rotational constants A, B, C (GHz): 3.00185, 1.3206, 1.18109
Dipole moment mu (Debye): 2.99
Isotropic polarizability alpha (Bohr^3): 76.25
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): 0.0023
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1121.4887
Zero-point vibrational energy (Hartree): 0.148016
Internal energy at 0 K (Hartree): -401.903837
Internal energy at 298.15 K (Hartree): -401.895832
Enthalpy at 298.15 K (Hartree): -401.894888
Free energy at 298.15 K (Hartree): -401.936821
Heat capacity at 298.15 K (cal/mol K): 30.438
Atomization energy at 0 K (kcal/mol): -1773.049269824
Atomization energy at 298.15 K (kcal/mol): -1784.024402234
Atomization enthalpy at 298.15 K (kcal/mol): -1794.100314247
Atomization free energy at 298.15 K (kcal/mol): -1650.86950247