Molecule SMILES: N=COC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.34262, 1.1427, 0.80271
Dipole moment mu (Debye): 1.891
Isotropic polarizability alpha (Bohr^3): 73.71
HOMO energy (Hartree): -0.2724
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1375.9499
Zero-point vibrational energy (Hartree): 0.121109
Internal energy at 0 K (Hartree): -437.807737
Internal energy at 298.15 K (Hartree): -437.798313
Enthalpy at 298.15 K (Hartree): -437.797369
Free energy at 298.15 K (Hartree): -437.843455
Heat capacity at 298.15 K (cal/mol K): 32.56
Atomization energy at 0 K (kcal/mol): -1576.412422075
Atomization energy at 298.15 K (kcal/mol): -1584.7193862171
Atomization enthalpy at 298.15 K (kcal/mol): -1593.60930622
Atomization free energy at 298.15 K (kcal/mol): -1469.0632024271