Molecule SMILES: CN1CC23CC12CCO3
Rotational constants A, B, C (GHz): 3.36558, 1.47989, 1.34019
Dipole moment mu (Debye): 1.2296
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0741
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1044.7284
Zero-point vibrational energy (Hartree): 0.171925
Internal energy at 0 K (Hartree): -403.082958
Internal energy at 298.15 K (Hartree): -403.075148
Enthalpy at 298.15 K (Hartree): -403.074204
Free energy at 298.15 K (Hartree): -403.114784
Heat capacity at 298.15 K (cal/mol K): 31.299
Atomization energy at 0 K (kcal/mol): -1885.1066894991
Atomization energy at 298.15 K (kcal/mol): -1897.9812916521
Atomization enthalpy at 298.15 K (kcal/mol): -1909.243195675
Atomization free energy at 298.15 K (kcal/mol): -1748.829304951