Molecule SMILES: CC1(C)OC1(C#C)C#N
Rotational constants A, B, C (GHz): 1.93509, 1.7842, 1.07273
Dipole moment mu (Debye): 4.1234
Isotropic polarizability alpha (Bohr^3): 77.11
HOMO energy (Hartree): -0.282
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1133.6035
Zero-point vibrational energy (Hartree): 0.119895
Internal energy at 0 K (Hartree): -400.710693
Internal energy at 298.15 K (Hartree): -400.701093
Enthalpy at 298.15 K (Hartree): -400.700149
Free energy at 298.15 K (Hartree): -400.744686
Heat capacity at 298.15 K (cal/mol K): 34.929
Atomization energy at 0 K (kcal/mol): -1652.1922914421
Atomization energy at 298.15 K (kcal/mol): -1660.3894415091
Atomization enthalpy at 298.15 K (kcal/mol): -1669.279361512
Atomization free energy at 298.15 K (kcal/mol): -1544.016642441