Molecule SMILES: CCC1C2CNC(=O)C12
Rotational constants A, B, C (GHz): 2.22305, 1.55496, 1.19938
Dipole moment mu (Debye): 3.8002
Isotropic polarizability alpha (Bohr^3): 78.6
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1136.4662
Zero-point vibrational energy (Hartree): 0.172811
Internal energy at 0 K (Hartree): -403.188406
Internal energy at 298.15 K (Hartree): -403.179843
Enthalpy at 298.15 K (Hartree): -403.178898
Free energy at 298.15 K (Hartree): -403.221943
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1951.276258531
Atomization energy at 298.15 K (kcal/mol): -1963.6783464071
Atomization enthalpy at 298.15 K (kcal/mol): -1974.939622921
Atomization free energy at 298.15 K (kcal/mol): -1816.0725418821