Molecule SMILES: CC1C2N1CCC21CO1
Rotational constants A, B, C (GHz): 2.98602, 1.3402, 1.08181
Dipole moment mu (Debye): 2.5025
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3113
Electronic spatial extent r2 (Bohr^2): 1182.5729
Zero-point vibrational energy (Hartree): 0.171556
Internal energy at 0 K (Hartree): -403.115988
Internal energy at 298.15 K (Hartree): -403.107856
Enthalpy at 298.15 K (Hartree): -403.106912
Free energy at 298.15 K (Hartree): -403.148428
Heat capacity at 298.15 K (cal/mol K): 31.961
Atomization energy at 0 K (kcal/mol): -1905.8333117691
Atomization energy at 298.15 K (kcal/mol): -1918.5058560241
Atomization enthalpy at 298.15 K (kcal/mol): -1929.767760047
Atomization free energy at 298.15 K (kcal/mol): -1769.9412177471