Molecule SMILES: CC#CC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 2.98909, 1.0017, 0.82467
Dipole moment mu (Debye): 2.2612
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 1440.5055
Zero-point vibrational energy (Hartree): 0.146017
Internal energy at 0 K (Hartree): -401.86991
Internal energy at 298.15 K (Hartree): -401.860424
Enthalpy at 298.15 K (Hartree): -401.85948
Free energy at 298.15 K (Hartree): -401.905946
Heat capacity at 298.15 K (cal/mol K): 33.422
Atomization energy at 0 K (kcal/mol): -1751.7597719811
Atomization energy at 298.15 K (kcal/mol): -1761.8055635621
Atomization enthalpy at 298.15 K (kcal/mol): -1771.881475575
Atomization free energy at 298.15 K (kcal/mol): -1631.495162095