Molecule SMILES: CC#CC1(C)NC1(C)C
Rotational constants A, B, C (GHz): 2.75542, 0.99061, 0.83094
Dipole moment mu (Debye): 1.4805
Isotropic polarizability alpha (Bohr^3): 93.31
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2764
Electronic spatial extent r2 (Bohr^2): 1520.6422
Zero-point vibrational energy (Hartree): 0.190513
Internal energy at 0 K (Hartree): -367.178802
Internal energy at 298.15 K (Hartree): -367.167488
Enthalpy at 298.15 K (Hartree): -367.166544
Free energy at 298.15 K (Hartree): -367.21608
Heat capacity at 298.15 K (cal/mol K): 40.389
Atomization energy at 0 K (kcal/mol): -2081.5828949441
Atomization energy at 298.15 K (kcal/mol): -2094.0364385581
Atomization enthalpy at 298.15 K (kcal/mol): -2106.484334591
Atomization free energy at 298.15 K (kcal/mol): -1935.611751364