Molecule SMILES: C1CC1CC#CC(=O)N
Rotational constants A, B, C (GHz): 4.93116, 0.58693, 0.55246
Dipole moment mu (Debye): 3.8294
Isotropic polarizability alpha (Bohr^3): 83.56
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 1988.8973
Zero-point vibrational energy (Hartree): 0.146322
Internal energy at 0 K (Hartree): -401.940573
Internal energy at 298.15 K (Hartree): -401.930494
Enthalpy at 298.15 K (Hartree): -401.92955
Free energy at 298.15 K (Hartree): -401.978359
Heat capacity at 298.15 K (cal/mol K): 34.86
Atomization energy at 0 K (kcal/mol): -1796.101440448
Atomization energy at 298.15 K (kcal/mol): -1805.775119192
Atomization enthalpy at 298.15 K (kcal/mol): -1815.851031205
Atomization free energy at 298.15 K (kcal/mol): -1676.934971312