Molecule SMILES: CC1C2CN2C11COC1
Rotational constants A, B, C (GHz): 2.65426, 1.51274, 1.26112
Dipole moment mu (Debye): 2.6968
Isotropic polarizability alpha (Bohr^3): 77.67
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 1083.7443
Zero-point vibrational energy (Hartree): 0.171276
Internal energy at 0 K (Hartree): -403.078624
Internal energy at 298.15 K (Hartree): -403.070428
Enthalpy at 298.15 K (Hartree): -403.069484
Free energy at 298.15 K (Hartree): -403.11144
Heat capacity at 298.15 K (cal/mol K): 31.591
Atomization energy at 0 K (kcal/mol): -1882.387065493
Atomization energy at 298.15 K (kcal/mol): -1895.0194491721
Atomization enthalpy at 298.15 K (kcal/mol): -1906.281353195
Atomization free energy at 298.15 K (kcal/mol): -1746.7309148551