Molecule SMILES: C1CC1C#CCC(=O)N
Rotational constants A, B, C (GHz): 5.29505, 0.61476, 0.5729
Dipole moment mu (Debye): 4.2314
Isotropic polarizability alpha (Bohr^3): 83.9
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 1902.4414
Zero-point vibrational energy (Hartree): 0.146577
Internal energy at 0 K (Hartree): -401.947924
Internal energy at 298.15 K (Hartree): -401.938072
Enthalpy at 298.15 K (Hartree): -401.937128
Free energy at 298.15 K (Hartree): -401.985173
Heat capacity at 298.15 K (cal/mol K): 34.744
Atomization energy at 0 K (kcal/mol): -1800.714259107
Atomization energy at 298.15 K (kcal/mol): -1810.530382394
Atomization enthalpy at 298.15 K (kcal/mol): -1820.606294407
Atomization free energy at 298.15 K (kcal/mol): -1681.210817638