Molecule SMILES: CC12CCC3(O)CN1C23
Rotational constants A, B, C (GHz): 3.13779, 1.52118, 1.32381
Dipole moment mu (Debye): 2.3523
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0674
HOMO-LUMO gap (Hartree): 0.2846
Electronic spatial extent r2 (Bohr^2): 1043.7212
Zero-point vibrational energy (Hartree): 0.171459
Internal energy at 0 K (Hartree): -403.117966
Internal energy at 298.15 K (Hartree): -403.109929
Enthalpy at 298.15 K (Hartree): -403.108985
Free energy at 298.15 K (Hartree): -403.149736
Heat capacity at 298.15 K (cal/mol K): 32.689
Atomization energy at 0 K (kcal/mol): -1907.0745245711
Atomization energy at 298.15 K (kcal/mol): -1919.8066821811
Atomization enthalpy at 298.15 K (kcal/mol): -1931.068586204
Atomization free energy at 298.15 K (kcal/mol): -1770.7619995191