Molecule SMILES: C1CC1(CC#CC#N)O
Rotational constants A, B, C (GHz): 4.61379, 0.68298, 0.67237
Dipole moment mu (Debye): 4.3214
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.2752
LUMO energy (Hartree): -0.0447
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1657.2505
Zero-point vibrational energy (Hartree): 0.122804
Internal energy at 0 K (Hartree): -400.720645
Internal energy at 298.15 K (Hartree): -400.711591
Enthalpy at 298.15 K (Hartree): -400.710647
Free energy at 298.15 K (Hartree): -400.755202
Heat capacity at 298.15 K (cal/mol K): 32.917
Atomization energy at 0 K (kcal/mol): -1658.4372610101
Atomization energy at 298.15 K (kcal/mol): -1666.977030991
Atomization enthalpy at 298.15 K (kcal/mol): -1675.866950994
Atomization free energy at 298.15 K (kcal/mol): -1550.615527085