Molecule SMILES: CC1CN1CC#C
Rotational constants A, B, C (GHz): 4.16364, 2.07491, 1.80323
Dipole moment mu (Debye): 0.9913
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0397
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 770.054
Zero-point vibrational energy (Hartree): 0.135012
Internal energy at 0 K (Hartree): -288.570006
Internal energy at 298.15 K (Hartree): -288.562278
Enthalpy at 298.15 K (Hartree): -288.561334
Free energy at 298.15 K (Hartree): -288.601616
Heat capacity at 298.15 K (cal/mol K): 28.244
Atomization energy at 0 K (kcal/mol): -1507.939267504
Atomization energy at 298.15 K (kcal/mol): -1517.31048691
Atomization enthalpy at 298.15 K (kcal/mol): -1526.201661931
Atomization free energy at 298.15 K (kcal/mol): -1403.407563266