Molecule SMILES: CC12CC1(O)CN1CC21
Rotational constants A, B, C (GHz): 2.42957, 1.79409, 1.40042
Dipole moment mu (Debye): 1.3376
Isotropic polarizability alpha (Bohr^3): 77.9
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0724
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1013.7982
Zero-point vibrational energy (Hartree): 0.171288
Internal energy at 0 K (Hartree): -403.116056
Internal energy at 298.15 K (Hartree): -403.107794
Enthalpy at 298.15 K (Hartree): -403.10685
Free energy at 298.15 K (Hartree): -403.148171
Heat capacity at 298.15 K (cal/mol K): 33.164
Atomization energy at 0 K (kcal/mol): -1905.8759823811
Atomization energy at 298.15 K (kcal/mol): -1918.466950466
Atomization enthalpy at 298.15 K (kcal/mol): -1929.728854489
Atomization free energy at 298.15 K (kcal/mol): -1769.779947934