Molecule SMILES: CC1(OCOC1=N)C#N
Rotational constants A, B, C (GHz): 2.14652, 1.6609, 1.45921
Dipole moment mu (Debye): 3.5703
Isotropic polarizability alpha (Bohr^3): 66.33
HOMO energy (Hartree): -0.291
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 985.4689
Zero-point vibrational energy (Hartree): 0.112358
Internal energy at 0 K (Hartree): -453.966254
Internal energy at 298.15 K (Hartree): -453.957984
Enthalpy at 298.15 K (Hartree): -453.95704
Free energy at 298.15 K (Hartree): -453.999217
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1527.2790948841
Atomization energy at 298.15 K (kcal/mol): -1535.421024159
Atomization enthalpy at 298.15 K (kcal/mol): -1543.717948157
Atomization free energy at 298.15 K (kcal/mol): -1424.578461908