Molecule SMILES: C#CC1=CCOC(=O)N1
Rotational constants A, B, C (GHz): 3.31688, 1.26172, 0.9314
Dipole moment mu (Debye): 4.3167
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0411
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1169.5863
Zero-point vibrational energy (Hartree): 0.101102
Internal energy at 0 K (Hartree): -436.702239
Internal energy at 298.15 K (Hartree): -436.694372
Enthalpy at 298.15 K (Hartree): -436.693427
Free energy at 298.15 K (Hartree): -436.734925
Heat capacity at 298.15 K (cal/mol K): 29.208
Atomization energy at 0 K (kcal/mol): -1510.5540975071
Atomization energy at 298.15 K (kcal/mol): -1518.0609876741
Atomization enthalpy at 298.15 K (kcal/mol): -1525.764288158
Atomization free energy at 298.15 K (kcal/mol): -1414.673232343