Molecule SMILES: CC(=O)C1CN1CC#C
Rotational constants A, B, C (GHz): 4.13725, 0.876, 0.81168
Dipole moment mu (Debye): 2.1597
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2032
Electronic spatial extent r2 (Bohr^2): 1447.2033
Zero-point vibrational energy (Hartree): 0.144226
Internal energy at 0 K (Hartree): -401.896611
Internal energy at 298.15 K (Hartree): -401.886902
Enthalpy at 298.15 K (Hartree): -401.885958
Free energy at 298.15 K (Hartree): -401.931931
Heat capacity at 298.15 K (cal/mol K): 34.85
Atomization energy at 0 K (kcal/mol): -1768.5148897901
Atomization energy at 298.15 K (kcal/mol): -1778.420746864
Atomization enthalpy at 298.15 K (kcal/mol): -1788.496658877
Atomization free energy at 298.15 K (kcal/mol): -1647.80098346