Molecule SMILES: CC1COCC1N1CC1
Rotational constants A, B, C (GHz): 2.46253, 1.44999, 1.03179
Dipole moment mu (Debye): 2.3375
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1224.2725
Zero-point vibrational energy (Hartree): 0.194959
Internal energy at 0 K (Hartree): -404.319682
Internal energy at 298.15 K (Hartree): -404.310675
Enthalpy at 298.15 K (Hartree): -404.30973
Free energy at 298.15 K (Hartree): -404.354015
Heat capacity at 298.15 K (cal/mol K): 33.758
Atomization energy at 0 K (kcal/mol): -2033.3105101011
Atomization energy at 298.15 K (kcal/mol): -2047.211089469
Atomization enthalpy at 298.15 K (kcal/mol): -2059.658357993
Atomization free energy at 298.15 K (kcal/mol): -1885.235328844