Molecule SMILES: CC#CC1(CC=O)CN1
Rotational constants A, B, C (GHz): 1.72171, 1.2351, 0.78798
Dipole moment mu (Debye): 3.4642
Isotropic polarizability alpha (Bohr^3): 82.37
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1475.6258
Zero-point vibrational energy (Hartree): 0.144642
Internal energy at 0 K (Hartree): -401.907084
Internal energy at 298.15 K (Hartree): -401.896869
Enthalpy at 298.15 K (Hartree): -401.895925
Free energy at 298.15 K (Hartree): -401.944619
Heat capacity at 298.15 K (cal/mol K): 34.764
Atomization energy at 0 K (kcal/mol): -1775.0867915471
Atomization energy at 298.15 K (kcal/mol): -1784.6751290671
Atomization enthalpy at 298.15 K (kcal/mol): -1794.75104108
Atomization free energy at 298.15 K (kcal/mol): -1655.7628176521