Molecule SMILES: C1CC1C#CC(=O)C#N
Rotational constants A, B, C (GHz): 3.57089, 0.74319, 0.64626
Dipole moment mu (Debye): 6.0576
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1833
Electronic spatial extent r2 (Bohr^2): 1659.7168
Zero-point vibrational energy (Hartree): 0.099692
Internal energy at 0 K (Hartree): -399.523571
Internal energy at 298.15 K (Hartree): -399.514784
Enthalpy at 298.15 K (Hartree): -399.513839
Free energy at 298.15 K (Hartree): -399.5588
Heat capacity at 298.15 K (cal/mol K): 30.122
Atomization energy at 0 K (kcal/mol): -1535.114172258
Atomization energy at 298.15 K (kcal/mol): -1542.0443816541
Atomization enthalpy at 298.15 K (kcal/mol): -1549.747682138
Atomization free energy at 298.15 K (kcal/mol): -1441.0850861531