Molecule SMILES: COC(C=O)(C=O)C#N
Rotational constants A, B, C (GHz): 1.88582, 1.54606, 1.23526
Dipole moment mu (Debye): 2.3523
Isotropic polarizability alpha (Bohr^3): 64.12
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1078.4321
Zero-point vibrational energy (Hartree): 0.095863
Internal energy at 0 K (Hartree): -473.817487
Internal energy at 298.15 K (Hartree): -473.807717
Enthalpy at 298.15 K (Hartree): -473.806773
Free energy at 298.15 K (Hartree): -473.852666
Heat capacity at 298.15 K (cal/mol K): 32.422
Atomization energy at 0 K (kcal/mol): -1446.1974019761
Atomization energy at 298.15 K (kcal/mol): -1452.5095150071
Atomization enthalpy at 298.15 K (kcal/mol): -1460.2134430001
Atomization free energy at 298.15 K (kcal/mol): -1351.624893077