Molecule SMILES: CCC12CCC(=O)C1N2
Rotational constants A, B, C (GHz): 3.77898, 1.09316, 0.97841
Dipole moment mu (Debye): 3.1114
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0206
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1271.0991
Zero-point vibrational energy (Hartree): 0.171629
Internal energy at 0 K (Hartree): -403.166482
Internal energy at 298.15 K (Hartree): -403.157841
Enthalpy at 298.15 K (Hartree): -403.156897
Free energy at 298.15 K (Hartree): -403.199941
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -1937.518751215
Atomization energy at 298.15 K (kcal/mol): -1949.8718933891
Atomization enthalpy at 298.15 K (kcal/mol): -1961.133797412
Atomization free energy at 298.15 K (kcal/mol): -1802.2660888641