Molecule SMILES: CC1(CN1)C#CC1CO1
Rotational constants A, B, C (GHz): 4.42078, 0.69, 0.64893
Dipole moment mu (Debye): 2.6157
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1749.1403
Zero-point vibrational energy (Hartree): 0.146128
Internal energy at 0 K (Hartree): -401.864628
Internal energy at 298.15 K (Hartree): -401.855329
Enthalpy at 298.15 K (Hartree): -401.854385
Free energy at 298.15 K (Hartree): -401.90041
Heat capacity at 298.15 K (cal/mol K): 33.286
Atomization energy at 0 K (kcal/mol): -1748.445269443
Atomization energy at 298.15 K (kcal/mol): -1758.608405207
Atomization enthalpy at 298.15 K (kcal/mol): -1768.68431722
Atomization free energy at 298.15 K (kcal/mol): -1628.0212722711