Molecule SMILES: COCC1N2CCC12C
Rotational constants A, B, C (GHz): 2.89704, 1.00877, 0.89383
Dipole moment mu (Debye): 1.8976
Isotropic polarizability alpha (Bohr^3): 83.39
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1439.1817
Zero-point vibrational energy (Hartree): 0.193133
Internal energy at 0 K (Hartree): -404.291679
Internal energy at 298.15 K (Hartree): -404.281954
Enthalpy at 298.15 K (Hartree): -404.28101
Free energy at 298.15 K (Hartree): -404.326854
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -2015.738375574
Atomization energy at 298.15 K (kcal/mol): -2029.18840348
Atomization enthalpy at 298.15 K (kcal/mol): -2041.636299513
Atomization free energy at 298.15 K (kcal/mol): -1868.1915568951