Molecule SMILES: CC(C)(C)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.06091, 1.54751, 1.19329
Dipole moment mu (Debye): 1.9372
Isotropic polarizability alpha (Bohr^3): 87.65
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1183.6027
Zero-point vibrational energy (Hartree): 0.191142
Internal energy at 0 K (Hartree): -367.156904
Internal energy at 298.15 K (Hartree): -367.146582
Enthalpy at 298.15 K (Hartree): -367.145638
Free energy at 298.15 K (Hartree): -367.191508
Heat capacity at 298.15 K (cal/mol K): 39.925
Atomization energy at 0 K (kcal/mol): -2067.8417028621
Atomization energy at 298.15 K (kcal/mol): -2080.9177354041
Atomization enthalpy at 298.15 K (kcal/mol): -2093.365631437
Atomization free energy at 298.15 K (kcal/mol): -1920.1926002161