Molecule SMILES: OCC1CN1CC#C
Rotational constants A, B, C (GHz): 4.25188, 1.20009, 1.07954
Dipole moment mu (Debye): 2.848
Isotropic polarizability alpha (Bohr^3): 71.27
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0516
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1120.8967
Zero-point vibrational energy (Hartree): 0.140033
Internal energy at 0 K (Hartree): -363.778337
Internal energy at 298.15 K (Hartree): -363.769523
Enthalpy at 298.15 K (Hartree): -363.768579
Free energy at 298.15 K (Hartree): -363.812015
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1598.1449412721
Atomization energy at 298.15 K (kcal/mol): -1607.7232386481
Atomization enthalpy at 298.15 K (kcal/mol): -1617.206782165
Atomization free energy at 298.15 K (kcal/mol): -1485.527783569