Molecule SMILES: CCC#CC1(C)CN1C
Rotational constants A, B, C (GHz): 2.91196, 0.81169, 0.70182
Dipole moment mu (Debye): 1.4359
Isotropic polarizability alpha (Bohr^3): 94.21
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0439
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1736.2408
Zero-point vibrational energy (Hartree): 0.191358
Internal energy at 0 K (Hartree): -367.167504
Internal energy at 298.15 K (Hartree): -367.156543
Enthalpy at 298.15 K (Hartree): -367.155599
Free energy at 298.15 K (Hartree): -367.205578
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -2074.4932982621
Atomization energy at 298.15 K (kcal/mol): -2087.1683525531
Atomization enthalpy at 298.15 K (kcal/mol): -2099.616248586
Atomization free energy at 298.15 K (kcal/mol): -1929.0216518461