Molecule SMILES: CC1CC2CC1C(=O)N2
Rotational constants A, B, C (GHz): 2.12613, 2.04006, 1.44077
Dipole moment mu (Debye): 3.7716
Isotropic polarizability alpha (Bohr^3): 77.47
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 998.1148
Zero-point vibrational energy (Hartree): 0.174426
Internal energy at 0 K (Hartree): -403.207641
Internal energy at 298.15 K (Hartree): -403.200078
Enthalpy at 298.15 K (Hartree): -403.199134
Free energy at 298.15 K (Hartree): -403.239341
Heat capacity at 298.15 K (cal/mol K): 30.796
Atomization energy at 0 K (kcal/mol): -1963.3463941461
Atomization energy at 298.15 K (kcal/mol): -1976.3759910221
Atomization enthalpy at 298.15 K (kcal/mol): -1987.637895045
Atomization free energy at 298.15 K (kcal/mol): -1826.9899434641