Molecule SMILES: C#CC(C#C)OC(=O)N
Rotational constants A, B, C (GHz): 2.28884, 1.15652, 0.9002
Dipole moment mu (Debye): 2.3494
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2714
Electronic spatial extent r2 (Bohr^2): 1291.7887
Zero-point vibrational energy (Hartree): 0.097117
Internal energy at 0 K (Hartree): -436.645595
Internal energy at 298.15 K (Hartree): -436.63595
Enthalpy at 298.15 K (Hartree): -436.635005
Free energy at 298.15 K (Hartree): -436.681254
Heat capacity at 298.15 K (cal/mol K): 34.171
Atomization energy at 0 K (kcal/mol): -1475.009477711
Atomization energy at 298.15 K (kcal/mol): -1481.400656876
Atomization enthalpy at 298.15 K (kcal/mol): -1489.10395736
Atomization free energy at 298.15 K (kcal/mol): -1380.994196804