Molecule SMILES: CC12CC3(C)N1CC23O
Rotational constants A, B, C (GHz): 2.35717, 1.68512, 1.48701
Dipole moment mu (Debye): 1.5986
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.3087
Electronic spatial extent r2 (Bohr^2): 1034.1071
Zero-point vibrational energy (Hartree): 0.169052
Internal energy at 0 K (Hartree): -403.072369
Internal energy at 298.15 K (Hartree): -403.063473
Enthalpy at 298.15 K (Hartree): -403.062529
Free energy at 298.15 K (Hartree): -403.105008
Heat capacity at 298.15 K (cal/mol K): 34.803
Atomization energy at 0 K (kcal/mol): -1878.461996698
Atomization energy at 298.15 K (kcal/mol): -1890.655124077
Atomization enthalpy at 298.15 K (kcal/mol): -1901.9170281
Atomization free energy at 298.15 K (kcal/mol): -1742.6947769671