Molecule SMILES: CC1CC2OCC3C2N13
Rotational constants A, B, C (GHz): 2.47765, 1.8412, 1.75962
Dipole moment mu (Debye): 0.2788
Isotropic polarizability alpha (Bohr^3): 76.89
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 934.8967
Zero-point vibrational energy (Hartree): 0.173918
Internal energy at 0 K (Hartree): -403.131327
Internal energy at 298.15 K (Hartree): -403.12405
Enthalpy at 298.15 K (Hartree): -403.123106
Free energy at 298.15 K (Hartree): -403.162935
Heat capacity at 298.15 K (cal/mol K): 29.462
Atomization energy at 0 K (kcal/mol): -1915.4586723201
Atomization energy at 298.15 K (kcal/mol): -1928.6677367701
Atomization enthalpy at 298.15 K (kcal/mol): -1939.929640793
Atomization free energy at 298.15 K (kcal/mol): -1779.04449081