Molecule SMILES: CC1CC1(O)CN1CC1
Rotational constants A, B, C (GHz): 4.14788, 0.88581, 0.83073
Dipole moment mu (Debye): 1.0029
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1492.8568
Zero-point vibrational energy (Hartree): 0.192597
Internal energy at 0 K (Hartree): -404.300639
Internal energy at 298.15 K (Hartree): -404.290824
Enthalpy at 298.15 K (Hartree): -404.28988
Free energy at 298.15 K (Hartree): -404.335539
Heat capacity at 298.15 K (cal/mol K): 36.927
Atomization energy at 0 K (kcal/mol): -2021.3608562141
Atomization energy at 298.15 K (kcal/mol): -2034.75440831
Atomization enthalpy at 298.15 K (kcal/mol): -2047.202304343
Atomization free energy at 298.15 K (kcal/mol): -1873.64147256