Molecule SMILES: COCC1(CC#C)CN1
Rotational constants A, B, C (GHz): 2.29544, 1.11409, 0.84357
Dipole moment mu (Debye): 2.4381
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0527
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1423.8838
Zero-point vibrational energy (Hartree): 0.168701
Internal energy at 0 K (Hartree): -403.075135
Internal energy at 298.15 K (Hartree): -403.065044
Enthalpy at 298.15 K (Hartree): -403.0641
Free energy at 298.15 K (Hartree): -403.110698
Heat capacity at 298.15 K (cal/mol K): 36.397
Atomization energy at 0 K (kcal/mol): -1880.1976865921
Atomization energy at 298.15 K (kcal/mol): -1891.640940716
Atomization enthalpy at 298.15 K (kcal/mol): -1902.902844739
Atomization free energy at 298.15 K (kcal/mol): -1746.265303177