Molecule SMILES: COC1C2COCC1N2
Rotational constants A, B, C (GHz): 2.664, 1.43976, 1.36979
Dipole moment mu (Debye): 3.2476
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0667
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1071.8373
Zero-point vibrational energy (Hartree): 0.172724
Internal energy at 0 K (Hartree): -440.237676
Internal energy at 298.15 K (Hartree): -440.229409
Enthalpy at 298.15 K (Hartree): -440.228465
Free energy at 298.15 K (Hartree): -440.270915
Heat capacity at 298.15 K (cal/mol K): 31.025
Atomization energy at 0 K (kcal/mol): -1845.5177741981
Atomization energy at 298.15 K (kcal/mol): -1858.104977229
Atomization enthalpy at 298.15 K (kcal/mol): -1869.3668812521
Atomization free energy at 298.15 K (kcal/mol): -1709.871036195