Molecule SMILES: COC12CC1(C)N1CC21
Rotational constants A, B, C (GHz): 2.59501, 1.51554, 1.23669
Dipole moment mu (Debye): 1.4055
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0827
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1115.0806
Zero-point vibrational energy (Hartree): 0.169662
Internal energy at 0 K (Hartree): -403.07474
Internal energy at 298.15 K (Hartree): -403.065867
Enthalpy at 298.15 K (Hartree): -403.064923
Free energy at 298.15 K (Hartree): -403.108181
Heat capacity at 298.15 K (cal/mol K): 33.612
Atomization energy at 0 K (kcal/mol): -1879.9498205371
Atomization energy at 298.15 K (kcal/mol): -1892.1573806231
Atomization enthalpy at 298.15 K (kcal/mol): -1903.419284646
Atomization free energy at 298.15 K (kcal/mol): -1744.685863024