Molecule SMILES: COC1COCC2NC12
Rotational constants A, B, C (GHz): 3.02383, 1.30495, 1.01015
Dipole moment mu (Debye): 1.6104
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1215.0489
Zero-point vibrational energy (Hartree): 0.172429
Internal energy at 0 K (Hartree): -440.243592
Internal energy at 298.15 K (Hartree): -440.235124
Enthalpy at 298.15 K (Hartree): -440.23418
Free energy at 298.15 K (Hartree): -440.276977
Heat capacity at 298.15 K (cal/mol K): 31.895
Atomization energy at 0 K (kcal/mol): -1849.2301174421
Atomization energy at 298.15 K (kcal/mol): -1861.691191164
Atomization enthalpy at 298.15 K (kcal/mol): -1872.953095187
Atomization free energy at 298.15 K (kcal/mol): -1713.674995753