Molecule SMILES: C#CCCN1CC(C1)O
Rotational constants A, B, C (GHz): 6.30458, 0.63499, 0.61408
Dipole moment mu (Debye): 0.7832
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1800.0719
Zero-point vibrational energy (Hartree): 0.169164
Internal energy at 0 K (Hartree): -403.081348
Internal energy at 298.15 K (Hartree): -403.071696
Enthalpy at 298.15 K (Hartree): -403.070751
Free energy at 298.15 K (Hartree): -403.116599
Heat capacity at 298.15 K (cal/mol K): 35.473
Atomization energy at 0 K (kcal/mol): -1884.096400009
Atomization energy at 298.15 K (kcal/mol): -1895.815130584
Atomization enthalpy at 298.15 K (kcal/mol): -1907.076407098
Atomization free energy at 298.15 K (kcal/mol): -1749.968233786