Molecule SMILES: CC#CC1COCCN1
Rotational constants A, B, C (GHz): 4.3202, 0.80255, 0.71305
Dipole moment mu (Debye): 1.4482
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): 0.0488
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1624.8936
Zero-point vibrational energy (Hartree): 0.171882
Internal energy at 0 K (Hartree): -403.116871
Internal energy at 298.15 K (Hartree): -403.107586
Enthalpy at 298.15 K (Hartree): -403.106642
Free energy at 298.15 K (Hartree): -403.152337
Heat capacity at 298.15 K (cal/mol K): 33.729
Atomization energy at 0 K (kcal/mol): -1906.3874022161
Atomization energy at 298.15 K (kcal/mol): -1918.3364285941
Atomization enthalpy at 298.15 K (kcal/mol): -1929.598332617
Atomization free energy at 298.15 K (kcal/mol): -1772.394150428