Molecule SMILES: CC1(O)C(OC1=N)C#N
Rotational constants A, B, C (GHz): 2.42432, 1.45516, 1.20664
Dipole moment mu (Debye): 2.685
Isotropic polarizability alpha (Bohr^3): 67.72
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1063.7783
Zero-point vibrational energy (Hartree): 0.110735
Internal energy at 0 K (Hartree): -453.948527
Internal energy at 298.15 K (Hartree): -453.939714
Enthalpy at 298.15 K (Hartree): -453.93877
Free energy at 298.15 K (Hartree): -453.982084
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1516.1552428411
Atomization energy at 298.15 K (kcal/mol): -1523.956434729
Atomization enthalpy at 298.15 K (kcal/mol): -1532.253358727
Atomization free energy at 298.15 K (kcal/mol): -1413.827350211