Molecule SMILES: OCC1(CCC#C)CN1
Rotational constants A, B, C (GHz): 2.86086, 0.86531, 0.72558
Dipole moment mu (Debye): 1.8188
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1575.3449
Zero-point vibrational energy (Hartree): 0.168904
Internal energy at 0 K (Hartree): -403.080497
Internal energy at 298.15 K (Hartree): -403.070297
Enthalpy at 298.15 K (Hartree): -403.069353
Free energy at 298.15 K (Hartree): -403.116619
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -1883.56238985
Atomization energy at 298.15 K (kcal/mol): -1894.937245493
Atomization enthalpy at 298.15 K (kcal/mol): -1906.199149516
Atomization free energy at 298.15 K (kcal/mol): -1749.9807839661