Molecule SMILES: CC1C2CCC1C(=O)N2
Rotational constants A, B, C (GHz): 2.84304, 1.47152, 1.4281
Dipole moment mu (Debye): 3.9002
Isotropic polarizability alpha (Bohr^3): 77.63
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1035.1152
Zero-point vibrational energy (Hartree): 0.174372
Internal energy at 0 K (Hartree): -403.20673
Internal energy at 298.15 K (Hartree): -403.199114
Enthalpy at 298.15 K (Hartree): -403.19817
Free energy at 298.15 K (Hartree): -403.238391
Heat capacity at 298.15 K (cal/mol K): 30.979
Atomization energy at 0 K (kcal/mol): -1962.7747334471
Atomization energy at 298.15 K (kcal/mol): -1975.7710723461
Atomization enthalpy at 298.15 K (kcal/mol): -1987.032976369
Atomization free energy at 298.15 K (kcal/mol): -1826.3938099141