Molecule SMILES: CC1C2CC3OC3CN12
Rotational constants A, B, C (GHz): 2.50937, 1.62092, 1.55045
Dipole moment mu (Debye): 1.1217
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0861
HOMO-LUMO gap (Hartree): 0.2997
Electronic spatial extent r2 (Bohr^2): 1001.9843
Zero-point vibrational energy (Hartree): 0.172734
Internal energy at 0 K (Hartree): -403.109087
Internal energy at 298.15 K (Hartree): -403.101275
Enthalpy at 298.15 K (Hartree): -403.100331
Free energy at 298.15 K (Hartree): -403.141077
Heat capacity at 298.15 K (cal/mol K): 31.039
Atomization energy at 0 K (kcal/mol): -1901.5028721601
Atomization energy at 298.15 K (kcal/mol): -1914.3762192951
Atomization enthalpy at 298.15 K (kcal/mol): -1925.638123318
Atomization free energy at 298.15 K (kcal/mol): -1765.3283990881