Molecule SMILES: COC1CC2NC2C1O
Rotational constants A, B, C (GHz): 2.38383, 1.56676, 1.19336
Dipole moment mu (Debye): 2.5813
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1117.9751
Zero-point vibrational energy (Hartree): 0.171835
Internal energy at 0 K (Hartree): -440.253013
Internal energy at 298.15 K (Hartree): -440.244386
Enthalpy at 298.15 K (Hartree): -440.243442
Free energy at 298.15 K (Hartree): -440.286264
Heat capacity at 298.15 K (cal/mol K): 32.988
Atomization energy at 0 K (kcal/mol): -1855.1418797311
Atomization energy at 298.15 K (kcal/mol): -1867.503179522
Atomization enthalpy at 298.15 K (kcal/mol): -1878.765083545
Atomization free energy at 298.15 K (kcal/mol): -1719.502671836