Molecule SMILES: C1COc2c1[nH]nc2O
Rotational constants A, B, C (GHz): 3.26294, 1.57621, 1.07995
Dipole moment mu (Debye): 3.4228
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.1958
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1045.7325
Zero-point vibrational energy (Hartree): 0.115336
Internal energy at 0 K (Hartree): -453.944663
Internal energy at 298.15 K (Hartree): -453.937283
Enthalpy at 298.15 K (Hartree): -453.936339
Free energy at 298.15 K (Hartree): -453.976477
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1513.730548065
Atomization energy at 298.15 K (kcal/mol): -1522.43096035
Atomization enthalpy at 298.15 K (kcal/mol): -1530.727884348
Atomization free energy at 298.15 K (kcal/mol): -1410.308907248