Molecule SMILES: OC1C2C1N1CC1C2O
Rotational constants A, B, C (GHz): 2.59987, 1.60838, 1.23634
Dipole moment mu (Debye): 2.5751
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 1037.5222
Zero-point vibrational energy (Hartree): 0.14815
Internal energy at 0 K (Hartree): -439.02259
Internal energy at 298.15 K (Hartree): -439.014744
Enthalpy at 298.15 K (Hartree): -439.0138
Free energy at 298.15 K (Hartree): -439.054544
Heat capacity at 298.15 K (cal/mol K): 31.261
Atomization energy at 0 K (kcal/mol): -1710.891993338
Atomization energy at 298.15 K (kcal/mol): -1721.9662721701
Atomization enthalpy at 298.15 K (kcal/mol): -1732.042184183
Atomization free energy at 298.15 K (kcal/mol): -1587.809868042