Molecule SMILES: C#CCOC(=O)N1CC1
Rotational constants A, B, C (GHz): 3.4263, 0.95894, 0.90905
Dipole moment mu (Debye): 2.1773
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2843
Electronic spatial extent r2 (Bohr^2): 1333.4374
Zero-point vibrational energy (Hartree): 0.122349
Internal energy at 0 K (Hartree): -437.849518
Internal energy at 298.15 K (Hartree): -437.840448
Enthalpy at 298.15 K (Hartree): -437.839504
Free energy at 298.15 K (Hartree): -437.884873
Heat capacity at 298.15 K (cal/mol K): 31.76
Atomization energy at 0 K (kcal/mol): -1602.6303756041
Atomization energy at 298.15 K (kcal/mol): -1611.159477932
Atomization enthalpy at 298.15 K (kcal/mol): -1620.049397935
Atomization free energy at 298.15 K (kcal/mol): -1495.053370189