Molecule SMILES: CC1CC2CN2CCO1
Rotational constants A, B, C (GHz): 2.77414, 1.40505, 1.02331
Dipole moment mu (Debye): 0.9443
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.3111
Electronic spatial extent r2 (Bohr^2): 1223.3252
Zero-point vibrational energy (Hartree): 0.195721
Internal energy at 0 K (Hartree): -404.326132
Internal energy at 298.15 K (Hartree): -404.31775
Enthalpy at 298.15 K (Hartree): -404.316806
Free energy at 298.15 K (Hartree): -404.358638
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -2037.357943151
Atomization energy at 298.15 K (kcal/mol): -2051.6507156441
Atomization enthalpy at 298.15 K (kcal/mol): -2064.098611677
Atomization free energy at 298.15 K (kcal/mol): -1888.136302951