Molecule SMILES: OC(CC#C)CN1CC1
Rotational constants A, B, C (GHz): 2.63603, 0.93305, 0.75297
Dipole moment mu (Debye): 2.4318
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1533.5619
Zero-point vibrational energy (Hartree): 0.169065
Internal energy at 0 K (Hartree): -403.080243
Internal energy at 298.15 K (Hartree): -403.070528
Enthalpy at 298.15 K (Hartree): -403.069584
Free energy at 298.15 K (Hartree): -403.115502
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -1883.4030025641
Atomization energy at 298.15 K (kcal/mol): -1895.0822000721
Atomization enthalpy at 298.15 K (kcal/mol): -1906.344104095
Atomization free energy at 298.15 K (kcal/mol): -1749.2798564131