Molecule SMILES: COCC(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.34268, 1.10713, 0.78281
Dipole moment mu (Debye): 1.3041
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1423.8688
Zero-point vibrational energy (Hartree): 0.134237
Internal energy at 0 K (Hartree): -455.178981
Internal energy at 298.15 K (Hartree): -455.168846
Enthalpy at 298.15 K (Hartree): -455.167902
Free energy at 298.15 K (Hartree): -455.215325
Heat capacity at 298.15 K (cal/mol K): 34.681
Atomization energy at 0 K (kcal/mol): -1660.4245820131
Atomization energy at 298.15 K (kcal/mol): -1669.173312491
Atomization enthalpy at 298.15 K (kcal/mol): -1678.6562284991
Atomization free energy at 298.15 K (kcal/mol): -1546.4745951941