Molecule SMILES: CC#CC(O)CC1CN1
Rotational constants A, B, C (GHz): 3.85987, 0.65677, 0.60032
Dipole moment mu (Debye): 3.5622
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1898.5314
Zero-point vibrational energy (Hartree): 0.168969
Internal energy at 0 K (Hartree): -403.090146
Internal energy at 298.15 K (Hartree): -403.07954
Enthalpy at 298.15 K (Hartree): -403.078596
Free energy at 298.15 K (Hartree): -403.127786
Heat capacity at 298.15 K (cal/mol K): 36.789
Atomization energy at 0 K (kcal/mol): -1889.6172241911
Atomization energy at 298.15 K (kcal/mol): -1900.73731118
Atomization enthalpy at 298.15 K (kcal/mol): -1911.999215203
Atomization free energy at 298.15 K (kcal/mol): -1756.988176969