Molecule SMILES: CC#CC(CO)N1CC1
Rotational constants A, B, C (GHz): 1.93672, 1.21717, 0.89646
Dipole moment mu (Debye): 1.6746
Isotropic polarizability alpha (Bohr^3): 83.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1405.9944
Zero-point vibrational energy (Hartree): 0.168826
Internal energy at 0 K (Hartree): -403.082417
Internal energy at 298.15 K (Hartree): -403.071926
Enthalpy at 298.15 K (Hartree): -403.070982
Free energy at 298.15 K (Hartree): -403.12013
Heat capacity at 298.15 K (cal/mol K): 36.487
Atomization energy at 0 K (kcal/mol): -1884.7672071301
Atomization energy at 298.15 K (kcal/mol): -1895.9594576541
Atomization enthalpy at 298.15 K (kcal/mol): -1907.221361677
Atomization free energy at 298.15 K (kcal/mol): -1752.1839680651