Molecule SMILES: CCC1(C)CN1CC#C
Rotational constants A, B, C (GHz): 2.33137, 1.25375, 1.00559
Dipole moment mu (Debye): 0.9263
Isotropic polarizability alpha (Bohr^3): 88.16
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1307.4958
Zero-point vibrational energy (Hartree): 0.191173
Internal energy at 0 K (Hartree): -367.150287
Internal energy at 298.15 K (Hartree): -367.139845
Enthalpy at 298.15 K (Hartree): -367.138901
Free energy at 298.15 K (Hartree): -367.185429
Heat capacity at 298.15 K (cal/mol K): 39.06
Atomization energy at 0 K (kcal/mol): -2063.689475809
Atomization energy at 298.15 K (kcal/mol): -2076.690207271
Atomization enthalpy at 298.15 K (kcal/mol): -2089.138103304
Atomization free energy at 298.15 K (kcal/mol): -1916.3779730051