Molecule SMILES: CC#CC1CN1C(C)C
Rotational constants A, B, C (GHz): 2.50825, 0.95642, 0.79844
Dipole moment mu (Debye): 1.5011
Isotropic polarizability alpha (Bohr^3): 93.14
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2611
Electronic spatial extent r2 (Bohr^2): 1571.3084
Zero-point vibrational energy (Hartree): 0.191229
Internal energy at 0 K (Hartree): -367.168954
Internal energy at 298.15 K (Hartree): -367.158033
Enthalpy at 298.15 K (Hartree): -367.157088
Free energy at 298.15 K (Hartree): -367.207375
Heat capacity at 298.15 K (cal/mol K): 38.77
Atomization energy at 0 K (kcal/mol): -2075.403186312
Atomization energy at 298.15 K (kcal/mol): -2088.1033409631
Atomization enthalpy at 298.15 K (kcal/mol): -2100.550609487
Atomization free energy at 298.15 K (kcal/mol): -1930.1492855191