Molecule SMILES: CN1CC11CC2COC12
Rotational constants A, B, C (GHz): 3.299, 1.25994, 1.22659
Dipole moment mu (Debye): 2.7178
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0642
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1135.5321
Zero-point vibrational energy (Hartree): 0.170953
Internal energy at 0 K (Hartree): -403.074689
Internal energy at 298.15 K (Hartree): -403.066507
Enthalpy at 298.15 K (Hartree): -403.065562
Free energy at 298.15 K (Hartree): -403.107605
Heat capacity at 298.15 K (cal/mol K): 31.534
Atomization energy at 0 K (kcal/mol): -1879.917817578
Atomization energy at 298.15 K (kcal/mol): -1892.5589863831
Atomization enthalpy at 298.15 K (kcal/mol): -1903.820262897
Atomization free energy at 298.15 K (kcal/mol): -1744.32441784