Molecule SMILES: CC12COC1C1(CN1)C2
Rotational constants A, B, C (GHz): 3.00026, 1.43895, 1.18608
Dipole moment mu (Debye): 2.1342
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1115.1739
Zero-point vibrational energy (Hartree): 0.171062
Internal energy at 0 K (Hartree): -403.088022
Internal energy at 298.15 K (Hartree): -403.079742
Enthalpy at 298.15 K (Hartree): -403.078798
Free energy at 298.15 K (Hartree): -403.121078
Heat capacity at 298.15 K (cal/mol K): 32.18
Atomization energy at 0 K (kcal/mol): -1888.2843950751
Atomization energy at 298.15 K (kcal/mol): -1900.864067998
Atomization enthalpy at 298.15 K (kcal/mol): -1912.125972021
Atomization free energy at 298.15 K (kcal/mol): -1752.778846597