Molecule SMILES: CC1C2CC(=O)CCN12
Rotational constants A, B, C (GHz): 2.4927, 1.49178, 1.32492
Dipole moment mu (Debye): 1.5795
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1075.7581
Zero-point vibrational energy (Hartree): 0.172009
Internal energy at 0 K (Hartree): -403.149897
Internal energy at 298.15 K (Hartree): -403.141602
Enthalpy at 298.15 K (Hartree): -403.140658
Free energy at 298.15 K (Hartree): -403.182902
Heat capacity at 298.15 K (cal/mol K): 32.118
Atomization energy at 0 K (kcal/mol): -1927.1115144501
Atomization energy at 298.15 K (kcal/mol): -1939.681774738
Atomization enthalpy at 298.15 K (kcal/mol): -1950.943678761
Atomization free energy at 298.15 K (kcal/mol): -1791.5739630131