Molecule SMILES: CN1CC(C#C)C1=O
Rotational constants A, B, C (GHz): 3.95157, 1.48533, 1.20951
Dipole moment mu (Debye): 3.6381
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1000.1138
Zero-point vibrational energy (Hartree): 0.117592
Internal energy at 0 K (Hartree): -362.648822
Internal energy at 298.15 K (Hartree): -362.640578
Enthalpy at 298.15 K (Hartree): -362.639634
Free energy at 298.15 K (Hartree): -362.68176
Heat capacity at 298.15 K (cal/mol K): 28.996
Atomization energy at 0 K (kcal/mol): -1517.215733051
Atomization energy at 298.15 K (kcal/mol): -1525.374605069
Atomization enthalpy at 298.15 K (kcal/mol): -1533.672156576
Atomization free energy at 298.15 K (kcal/mol): -1417.50518046