Molecule SMILES: CC12CCC(C=O)C1N2
Rotational constants A, B, C (GHz): 3.549, 1.18515, 1.04906
Dipole moment mu (Debye): 2.8838
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0251
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1203.9522
Zero-point vibrational energy (Hartree): 0.171432
Internal energy at 0 K (Hartree): -403.155789
Internal energy at 298.15 K (Hartree): -403.147149
Enthalpy at 298.15 K (Hartree): -403.146204
Free energy at 298.15 K (Hartree): -403.189426
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1930.8087974781
Atomization energy at 298.15 K (kcal/mol): -1943.1625671611
Atomization enthalpy at 298.15 K (kcal/mol): -1954.423843675
Atomization free energy at 298.15 K (kcal/mol): -1795.6678317291