Molecule SMILES: C#CC(=O)n1nnnn1
Rotational constants A, B, C (GHz): 3.84424, 1.36118, 1.00524
Dipole moment mu (Debye): 4.3731
Isotropic polarizability alpha (Bohr^3): 61.73
HOMO energy (Hartree): -0.3227
LUMO energy (Hartree): -0.1226
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1037.1789
Zero-point vibrational energy (Hartree): 0.052451
Internal energy at 0 K (Hartree): -463.693658
Internal energy at 298.15 K (Hartree): -463.686442
Enthalpy at 298.15 K (Hartree): -463.685498
Free energy at 298.15 K (Hartree): -463.72628
Heat capacity at 298.15 K (cal/mol K): 24.69
Atomization energy at 0 K (kcal/mol): -1047.428610165
Atomization energy at 298.15 K (kcal/mol): -1051.787915188
Atomization enthalpy at 298.15 K (kcal/mol): -1057.1198591611
Atomization free energy at 298.15 K (kcal/mol): -977.273103965