Molecule SMILES: N=C(CC#C)OC=O
Rotational constants A, B, C (GHz): 8.34164, 0.92151, 0.84803
Dipole moment mu (Debye): 1.3873
Isotropic polarizability alpha (Bohr^3): 62.29
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1250.6766
Zero-point vibrational energy (Hartree): 0.092348
Internal energy at 0 K (Hartree): -398.584168
Internal energy at 298.15 K (Hartree): -398.575833
Enthalpy at 298.15 K (Hartree): -398.574888
Free energy at 298.15 K (Hartree): -398.617815
Heat capacity at 298.15 K (cal/mol K): 28.504
Atomization energy at 0 K (kcal/mol): -1340.311533316
Atomization energy at 298.15 K (kcal/mol): -1346.635569018
Atomization enthalpy at 298.15 K (kcal/mol): -1353.746501006
Atomization free energy at 298.15 K (kcal/mol): -1254.160822706