Molecule SMILES: CC12C3C(O)C1CCN23
Rotational constants A, B, C (GHz): 2.25036, 1.80929, 1.4085
Dipole moment mu (Debye): 2.2995
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1030.1872
Zero-point vibrational energy (Hartree): 0.171943
Internal energy at 0 K (Hartree): -403.116042
Internal energy at 298.15 K (Hartree): -403.107992
Enthalpy at 298.15 K (Hartree): -403.107048
Free energy at 298.15 K (Hartree): -403.148121
Heat capacity at 298.15 K (cal/mol K): 32.058
Atomization energy at 0 K (kcal/mol): -1905.8671972551
Atomization energy at 298.15 K (kcal/mol): -1918.5911972481
Atomization enthalpy at 298.15 K (kcal/mol): -1929.853101271
Atomization free energy at 298.15 K (kcal/mol): -1769.748572484