Molecule SMILES: CC1C2C3COC3CN12
Rotational constants A, B, C (GHz): 2.55636, 1.75764, 1.57864
Dipole moment mu (Debye): 1.4201
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0717
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 968.1114
Zero-point vibrational energy (Hartree): 0.173621
Internal energy at 0 K (Hartree): -403.10413
Internal energy at 298.15 K (Hartree): -403.096805
Enthalpy at 298.15 K (Hartree): -403.095861
Free energy at 298.15 K (Hartree): -403.13547
Heat capacity at 298.15 K (cal/mol K): 29.924
Atomization energy at 0 K (kcal/mol): -1898.3923100471
Atomization energy at 298.15 K (kcal/mol): -1911.5712540651
Atomization enthalpy at 298.15 K (kcal/mol): -1922.833158088
Atomization free energy at 298.15 K (kcal/mol): -1761.8099561251