Molecule SMILES: OC1CC1(CC#C)C#N
Rotational constants A, B, C (GHz): 2.73724, 1.24688, 1.0008
Dipole moment mu (Debye): 4.2606
Isotropic polarizability alpha (Bohr^3): 75.63
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1178.4274
Zero-point vibrational energy (Hartree): 0.121999
Internal energy at 0 K (Hartree): -400.707552
Internal energy at 298.15 K (Hartree): -400.698437
Enthalpy at 298.15 K (Hartree): -400.697493
Free energy at 298.15 K (Hartree): -400.741303
Heat capacity at 298.15 K (cal/mol K): 33.744
Atomization energy at 0 K (kcal/mol): -1650.2212856731
Atomization energy at 298.15 K (kcal/mol): -1658.7227776051
Atomization enthalpy at 298.15 K (kcal/mol): -1667.612697608
Atomization free energy at 298.15 K (kcal/mol): -1541.8937794941