Molecule SMILES: CC12CC3CC1(O)CN23
Rotational constants A, B, C (GHz): 2.22545, 2.08815, 1.63743
Dipole moment mu (Debye): 1.8648
Isotropic polarizability alpha (Bohr^3): 77.78
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 946.2751
Zero-point vibrational energy (Hartree): 0.17191
Internal energy at 0 K (Hartree): -403.103312
Internal energy at 298.15 K (Hartree): -403.095497
Enthalpy at 298.15 K (Hartree): -403.094553
Free energy at 298.15 K (Hartree): -403.134927
Heat capacity at 298.15 K (cal/mol K): 32.009
Atomization energy at 0 K (kcal/mol): -1897.8790076851
Atomization energy at 298.15 K (kcal/mol): -1910.7504722931
Atomization enthalpy at 298.15 K (kcal/mol): -1922.012376316
Atomization free energy at 298.15 K (kcal/mol): -1761.4692187381