Molecule SMILES: CC(=O)CC#CC1CN1
Rotational constants A, B, C (GHz): 4.73635, 0.65033, 0.59985
Dipole moment mu (Debye): 3.5346
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1863.1288
Zero-point vibrational energy (Hartree): 0.145103
Internal energy at 0 K (Hartree): -401.911494
Internal energy at 298.15 K (Hartree): -401.901349
Enthalpy at 298.15 K (Hartree): -401.900405
Free energy at 298.15 K (Hartree): -401.949875
Heat capacity at 298.15 K (cal/mol K): 34.368
Atomization energy at 0 K (kcal/mol): -1777.8541062371
Atomization energy at 298.15 K (kcal/mol): -1787.486369387
Atomization enthalpy at 298.15 K (kcal/mol): -1797.5622814
Atomization free energy at 298.15 K (kcal/mol): -1659.061004956