Molecule SMILES: O=C(C#N)C1C2COC12
Rotational constants A, B, C (GHz): 4.1973, 1.11702, 1.0218
Dipole moment mu (Debye): 4.9529
Isotropic polarizability alpha (Bohr^3): 69.83
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1132.8352
Zero-point vibrational energy (Hartree): 0.100342
Internal energy at 0 K (Hartree): -436.649421
Internal energy at 298.15 K (Hartree): -436.641757
Enthalpy at 298.15 K (Hartree): -436.640813
Free energy at 298.15 K (Hartree): -436.682385
Heat capacity at 298.15 K (cal/mol K): 27.673
Atomization energy at 0 K (kcal/mol): -1477.4103271451
Atomization energy at 298.15 K (kcal/mol): -1485.044601639
Atomization enthalpy at 298.15 K (kcal/mol): -1492.748529632
Atomization free energy at 298.15 K (kcal/mol): -1381.703909483