Molecule SMILES: CC1(COC(=N)O1)C#N
Rotational constants A, B, C (GHz): 2.73491, 1.34827, 1.24164
Dipole moment mu (Debye): 4.8772
Isotropic polarizability alpha (Bohr^3): 67.17
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1063.7005
Zero-point vibrational energy (Hartree): 0.112355
Internal energy at 0 K (Hartree): -453.97546
Internal energy at 298.15 K (Hartree): -453.967281
Enthalpy at 298.15 K (Hartree): -453.966337
Free energy at 298.15 K (Hartree): -454.008506
Heat capacity at 298.15 K (cal/mol K): 29.792
Atomization energy at 0 K (kcal/mol): -1533.055942738
Atomization energy at 298.15 K (kcal/mol): -1541.254975332
Atomization enthalpy at 298.15 K (kcal/mol): -1549.55189933
Atomization free energy at 298.15 K (kcal/mol): -1430.4073930091