Molecule SMILES: COCC1N2CC1(C)C2
Rotational constants A, B, C (GHz): 3.04771, 1.05117, 0.91052
Dipole moment mu (Debye): 1.5192
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0731
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1397.0572
Zero-point vibrational energy (Hartree): 0.193574
Internal energy at 0 K (Hartree): -404.257497
Internal energy at 298.15 K (Hartree): -404.248029
Enthalpy at 298.15 K (Hartree): -404.247085
Free energy at 298.15 K (Hartree): -404.292626
Heat capacity at 298.15 K (cal/mol K): 34.914
Atomization energy at 0 K (kcal/mol): -1994.288862936
Atomization energy at 298.15 K (kcal/mol): -2007.900160655
Atomization enthalpy at 298.15 K (kcal/mol): -2020.348056688
Atomization free energy at 298.15 K (kcal/mol): -1846.713178843