Molecule SMILES: CCN1C2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.61259, 1.30951, 1.16315
Dipole moment mu (Debye): 1.6435
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1170.6401
Zero-point vibrational energy (Hartree): 0.170798
Internal energy at 0 K (Hartree): -403.153456
Internal energy at 298.15 K (Hartree): -403.144902
Enthalpy at 298.15 K (Hartree): -403.143958
Free energy at 298.15 K (Hartree): -403.186996
Heat capacity at 298.15 K (cal/mol K): 32.632
Atomization energy at 0 K (kcal/mol): -1929.344818981
Atomization energy at 298.15 K (kcal/mol): -1941.7525544381
Atomization enthalpy at 298.15 K (kcal/mol): -1953.014458461
Atomization free energy at 298.15 K (kcal/mol): -1794.1429848591