Molecule SMILES: CC(CO)(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.93876, 1.42524, 1.1479
Dipole moment mu (Debye): 2.0412
Isotropic polarizability alpha (Bohr^3): 80.31
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0468
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1201.0497
Zero-point vibrational energy (Hartree): 0.168901
Internal energy at 0 K (Hartree): -403.074217
Internal energy at 298.15 K (Hartree): -403.06418
Enthalpy at 298.15 K (Hartree): -403.063236
Free energy at 298.15 K (Hartree): -403.108935
Heat capacity at 298.15 K (cal/mol K): 37.53
Atomization energy at 0 K (kcal/mol): -1879.62163333
Atomization energy at 298.15 K (kcal/mol): -1891.0987729401
Atomization enthalpy at 298.15 K (kcal/mol): -1902.360676963
Atomization free energy at 298.15 K (kcal/mol): -1745.15900481