Molecule SMILES: CN=C(CC#C)OC=O
Rotational constants A, B, C (GHz): 1.88457, 1.42423, 0.90232
Dipole moment mu (Debye): 2.2266
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2555
Electronic spatial extent r2 (Bohr^2): 1283.495
Zero-point vibrational energy (Hartree): 0.119912
Internal energy at 0 K (Hartree): -437.869077
Internal energy at 298.15 K (Hartree): -437.858993
Enthalpy at 298.15 K (Hartree): -437.858049
Free energy at 298.15 K (Hartree): -437.905478
Heat capacity at 298.15 K (cal/mol K): 34.114
Atomization energy at 0 K (kcal/mol): -1614.903824135
Atomization energy at 298.15 K (kcal/mol): -1622.7966323371
Atomization enthalpy at 298.15 K (kcal/mol): -1631.68655234
Atomization free energy at 298.15 K (kcal/mol): -1507.9831931341