Molecule SMILES: COC12CC1N(C)C2C
Rotational constants A, B, C (GHz): 2.94534, 1.27449, 1.06477
Dipole moment mu (Debye): 1.7561
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.1986
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1242.0553
Zero-point vibrational energy (Hartree): 0.1921
Internal energy at 0 K (Hartree): -404.287389
Internal energy at 298.15 K (Hartree): -404.27756
Enthalpy at 298.15 K (Hartree): -404.276616
Free energy at 298.15 K (Hartree): -404.321648
Heat capacity at 298.15 K (cal/mol K): 36.795
Atomization energy at 0 K (kcal/mol): -2013.0463619641
Atomization energy at 298.15 K (kcal/mol): -2026.4311289341
Atomization enthalpy at 298.15 K (kcal/mol): -2038.879024967
Atomization free energy at 298.15 K (kcal/mol): -1864.9247450411