Molecule SMILES: CC(=O)C1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.35633, 1.3796, 1.00806
Dipole moment mu (Debye): 2.0886
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 1202.5741
Zero-point vibrational energy (Hartree): 0.144951
Internal energy at 0 K (Hartree): -401.911213
Internal energy at 298.15 K (Hartree): -401.901625
Enthalpy at 298.15 K (Hartree): -401.900681
Free energy at 298.15 K (Hartree): -401.946091
Heat capacity at 298.15 K (cal/mol K): 34.967
Atomization energy at 0 K (kcal/mol): -1777.677776208
Atomization energy at 298.15 K (kcal/mol): -1787.6595618711
Atomization enthalpy at 298.15 K (kcal/mol): -1797.735473884
Atomization free energy at 298.15 K (kcal/mol): -1656.6865109001