Molecule SMILES: CC(C)(C#C)OC(=O)N
Rotational constants A, B, C (GHz): 2.84848, 1.13151, 0.9848
Dipole moment mu (Debye): 1.96
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0352
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 1260.5944
Zero-point vibrational energy (Hartree): 0.143852
Internal energy at 0 K (Hartree): -439.100257
Internal energy at 298.15 K (Hartree): -439.089984
Enthalpy at 298.15 K (Hartree): -439.08904
Free energy at 298.15 K (Hartree): -439.134995
Heat capacity at 298.15 K (cal/mol K): 37.979
Atomization energy at 0 K (kcal/mol): -1759.628734841
Atomization energy at 298.15 K (kcal/mol): -1769.18004933
Atomization enthalpy at 298.15 K (kcal/mol): -1779.255961343
Atomization free energy at 298.15 K (kcal/mol): -1638.293594601