Molecule SMILES: CN1C2COC2C1(C)C
Rotational constants A, B, C (GHz): 2.31185, 1.64776, 1.27849
Dipole moment mu (Debye): 2.0253
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2053
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1117.8057
Zero-point vibrational energy (Hartree): 0.192661
Internal energy at 0 K (Hartree): -404.303581
Internal energy at 298.15 K (Hartree): -404.294296
Enthalpy at 298.15 K (Hartree): -404.293351
Free energy at 298.15 K (Hartree): -404.336836
Heat capacity at 298.15 K (cal/mol K): 35.846
Atomization energy at 0 K (kcal/mol): -2023.206987692
Atomization energy at 298.15 K (kcal/mol): -2036.933119558
Atomization enthalpy at 298.15 K (kcal/mol): -2049.380388082
Atomization free energy at 298.15 K (kcal/mol): -1874.455351733