Molecule SMILES: OC(COC=N)C#C
Rotational constants A, B, C (GHz): 6.37429, 0.98977, 0.89815
Dipole moment mu (Debye): 4.4598
Isotropic polarizability alpha (Bohr^3): 66.4
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1227.7595
Zero-point vibrational energy (Hartree): 0.116172
Internal energy at 0 K (Hartree): -399.74737
Internal energy at 298.15 K (Hartree): -399.738455
Enthalpy at 298.15 K (Hartree): -399.737511
Free energy at 298.15 K (Hartree): -399.781445
Heat capacity at 298.15 K (cal/mol K): 31.051
Atomization energy at 0 K (kcal/mol): -1442.37963722
Atomization energy at 298.15 K (kcal/mol): -1450.11682319
Atomization enthalpy at 298.15 K (kcal/mol): -1458.414374697
Atomization free energy at 298.15 K (kcal/mol): -1343.12653869