Molecule SMILES: CN1C2(C)COCC12C
Rotational constants A, B, C (GHz): 1.88411, 1.70123, 1.55579
Dipole moment mu (Debye): 0.8684
Isotropic polarizability alpha (Bohr^3): 82.42
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1089.77
Zero-point vibrational energy (Hartree): 0.193018
Internal energy at 0 K (Hartree): -404.334329
Internal energy at 298.15 K (Hartree): -404.324719
Enthalpy at 298.15 K (Hartree): -404.323775
Free energy at 298.15 K (Hartree): -404.367883
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -2042.501634424
Atomization energy at 298.15 K (kcal/mol): -2056.0238258651
Atomization enthalpy at 298.15 K (kcal/mol): -2068.471721898
Atomization free energy at 298.15 K (kcal/mol): -1893.937623656