Molecule SMILES: CC1OC(=N)OC1C#N
Rotational constants A, B, C (GHz): 2.54913, 1.5017, 1.11431
Dipole moment mu (Debye): 4.1048
Isotropic polarizability alpha (Bohr^3): 67.25
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1082.3427
Zero-point vibrational energy (Hartree): 0.112777
Internal energy at 0 K (Hartree): -453.975491
Internal energy at 298.15 K (Hartree): -453.967392
Enthalpy at 298.15 K (Hartree): -453.966448
Free energy at 298.15 K (Hartree): -454.008625
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1533.075395517
Atomization energy at 298.15 K (kcal/mol): -1541.324628831
Atomization enthalpy at 298.15 K (kcal/mol): -1549.621552829
Atomization free energy at 298.15 K (kcal/mol): -1430.48206658