Molecule SMILES: CN(CC=O)CC#C
Rotational constants A, B, C (GHz): 6.63211, 0.88151, 0.83729
Dipole moment mu (Debye): 2.3954
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.2049
Electronic spatial extent r2 (Bohr^2): 1334.233
Zero-point vibrational energy (Hartree): 0.138347
Internal energy at 0 K (Hartree): -363.812518
Internal energy at 298.15 K (Hartree): -363.803245
Enthalpy at 298.15 K (Hartree): -363.802301
Free energy at 298.15 K (Hartree): -363.846941
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1619.593826401
Atomization energy at 298.15 K (kcal/mol): -1628.884097146
Atomization enthalpy at 298.15 K (kcal/mol): -1638.367640663
Atomization free energy at 298.15 K (kcal/mol): -1507.444162903