Molecule SMILES: CN1CC2CC(=O)C12C
Rotational constants A, B, C (GHz): 2.00384, 1.69861, 1.55058
Dipole moment mu (Debye): 2.3024
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): -0.0218
HOMO-LUMO gap (Hartree): 0.1821
Electronic spatial extent r2 (Bohr^2): 1045.6078
Zero-point vibrational energy (Hartree): 0.169237
Internal energy at 0 K (Hartree): -403.132474
Internal energy at 298.15 K (Hartree): -403.123375
Enthalpy at 298.15 K (Hartree): -403.122431
Free energy at 298.15 K (Hartree): -403.166037
Heat capacity at 298.15 K (cal/mol K): 34.046
Atomization energy at 0 K (kcal/mol): -1916.178425143
Atomization energy at 298.15 K (kcal/mol): -1928.2441681951
Atomization enthalpy at 298.15 K (kcal/mol): -1939.506072218
Atomization free energy at 298.15 K (kcal/mol): -1780.9910237281