Molecule SMILES: CC1C2CCC(CO)N12
Rotational constants A, B, C (GHz): 2.2793, 1.55513, 1.26123
Dipole moment mu (Debye): 1.0935
Isotropic polarizability alpha (Bohr^3): 81.25
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1126.2568
Zero-point vibrational energy (Hartree): 0.195476
Internal energy at 0 K (Hartree): -404.325078
Internal energy at 298.15 K (Hartree): -404.316045
Enthalpy at 298.15 K (Hartree): -404.315101
Free energy at 298.15 K (Hartree): -404.358654
Heat capacity at 298.15 K (cal/mol K): 34.77
Atomization energy at 0 K (kcal/mol): -2036.6965486651
Atomization energy at 298.15 K (kcal/mol): -2050.5808127991
Atomization enthalpy at 298.15 K (kcal/mol): -2063.028708832
Atomization free energy at 298.15 K (kcal/mol): -1888.1463430951