Molecule SMILES: CN1C2CC2(O)C11CC1
Rotational constants A, B, C (GHz): 2.15567, 1.81248, 1.30359
Dipole moment mu (Debye): 0.8357
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2003
LUMO energy (Hartree): 0.0714
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1070.0201
Zero-point vibrational energy (Hartree): 0.169373
Internal energy at 0 K (Hartree): -403.070823
Internal energy at 298.15 K (Hartree): -403.06208
Enthalpy at 298.15 K (Hartree): -403.061136
Free energy at 298.15 K (Hartree): -403.103559
Heat capacity at 298.15 K (cal/mol K): 34.571
Atomization energy at 0 K (kcal/mol): -1877.491867784
Atomization energy at 298.15 K (kcal/mol): -1889.78100404
Atomization enthalpy at 298.15 K (kcal/mol): -1901.042908063
Atomization free energy at 298.15 K (kcal/mol): -1741.785516426