Molecule SMILES: CN1C2C(O)C1C2O
Rotational constants A, B, C (GHz): 3.52902, 1.88571, 1.44578
Dipole moment mu (Debye): 2.4807
Isotropic polarizability alpha (Bohr^3): 65.34
HOMO energy (Hartree): -0.2166
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2826
Electronic spatial extent r2 (Bohr^2): 883.2357
Zero-point vibrational energy (Hartree): 0.141452
Internal energy at 0 K (Hartree): -400.905574
Internal energy at 298.15 K (Hartree): -400.897999
Enthalpy at 298.15 K (Hartree): -400.897055
Free energy at 298.15 K (Hartree): -400.936911
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1541.311451142
Atomization energy at 298.15 K (kcal/mol): -1551.6666046601
Atomization enthalpy at 298.15 K (kcal/mol): -1561.150148177
Atomization free energy at 298.15 K (kcal/mol): -1426.969271198