Molecule SMILES: CC(O)C#CCN1CC1
Rotational constants A, B, C (GHz): 3.63558, 0.70208, 0.65167
Dipole moment mu (Debye): 1.125
Isotropic polarizability alpha (Bohr^3): 84.6
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0341
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1786.1738
Zero-point vibrational energy (Hartree): 0.168885
Internal energy at 0 K (Hartree): -403.080822
Internal energy at 298.15 K (Hartree): -403.070537
Enthalpy at 298.15 K (Hartree): -403.069593
Free energy at 298.15 K (Hartree): -403.117996
Heat capacity at 298.15 K (cal/mol K): 36.498
Atomization energy at 0 K (kcal/mol): -1883.7663302751
Atomization energy at 298.15 K (kcal/mol): -1895.087847653
Atomization enthalpy at 298.15 K (kcal/mol): -1906.349751676
Atomization free energy at 298.15 K (kcal/mol): -1750.844863859