Molecule SMILES: COCC(C#N)(C#N)O
Rotational constants A, B, C (GHz): 2.2728, 1.1911, 0.97121
Dipole moment mu (Debye): 5.7691
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.3062
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1252.033
Zero-point vibrational energy (Hartree): 0.109818
Internal energy at 0 K (Hartree): -453.934337
Internal energy at 298.15 K (Hartree): -453.924603
Enthalpy at 298.15 K (Hartree): -453.923659
Free energy at 298.15 K (Hartree): -453.969456
Heat capacity at 298.15 K (cal/mol K): 33.361
Atomization energy at 0 K (kcal/mol): -1507.2508901311
Atomization energy at 298.15 K (kcal/mol): -1514.47414623
Atomization enthalpy at 298.15 K (kcal/mol): -1522.771070228
Atomization free energy at 298.15 K (kcal/mol): -1405.903166559