Molecule SMILES: CC1N2CCC(C2)C1=O
Rotational constants A, B, C (GHz): 2.31066, 1.89083, 1.46217
Dipole moment mu (Debye): 2.1022
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2016
Electronic spatial extent r2 (Bohr^2): 995.1993
Zero-point vibrational energy (Hartree): 0.173771
Internal energy at 0 K (Hartree): -403.169811
Internal energy at 298.15 K (Hartree): -403.162149
Enthalpy at 298.15 K (Hartree): -403.161205
Free energy at 298.15 K (Hartree): -403.201785
Heat capacity at 298.15 K (cal/mol K): 30.606
Atomization energy at 0 K (kcal/mol): -1939.607728676
Atomization energy at 298.15 K (kcal/mol): -1952.5752021611
Atomization enthalpy at 298.15 K (kcal/mol): -1963.837106184
Atomization free energy at 298.15 K (kcal/mol): -1803.42321546