Molecule SMILES: CN1C2C(O)C1C2(C)O
Rotational constants A, B, C (GHz): 2.23279, 1.7428, 1.11934
Dipole moment mu (Debye): 3.5666
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1125.0758
Zero-point vibrational energy (Hartree): 0.168737
Internal energy at 0 K (Hartree): -440.193252
Internal energy at 298.15 K (Hartree): -440.184059
Enthalpy at 298.15 K (Hartree): -440.183115
Free energy at 298.15 K (Hartree): -440.22702
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1817.641314382
Atomization energy at 298.15 K (kcal/mol): -1829.647444079
Atomization enthalpy at 298.15 K (kcal/mol): -1840.909348102
Atomization free energy at 298.15 K (kcal/mol): -1682.32652864