Molecule SMILES: C1CC1(C#CC#N)O
Rotational constants A, B, C (GHz): 6.03434, 0.92877, 0.86146
Dipole moment mu (Debye): 4.7842
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1265.6749
Zero-point vibrational energy (Hartree): 0.094489
Internal energy at 0 K (Hartree): -361.429837
Internal energy at 298.15 K (Hartree): -361.422067
Enthalpy at 298.15 K (Hartree): -361.421123
Free energy at 298.15 K (Hartree): -361.46227
Heat capacity at 298.15 K (cal/mol K): 28.05
Atomization energy at 0 K (kcal/mol): -1380.1432946001
Atomization energy at 298.15 K (kcal/mol): -1386.8225003961
Atomization enthalpy at 298.15 K (kcal/mol): -1393.934059893
Atomization free energy at 298.15 K (kcal/mol): -1293.4868117361