Molecule SMILES: C#CCCOCC1CN1
Rotational constants A, B, C (GHz): 8.40531, 0.50992, 0.49847
Dipole moment mu (Debye): 2.1692
Isotropic polarizability alpha (Bohr^3): 83.22
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 2171.1715
Zero-point vibrational energy (Hartree): 0.168973
Internal energy at 0 K (Hartree): -403.072695
Internal energy at 298.15 K (Hartree): -403.062596
Enthalpy at 298.15 K (Hartree): -403.061651
Free energy at 298.15 K (Hartree): -403.109312
Heat capacity at 298.15 K (cal/mol K): 35.488
Atomization energy at 0 K (kcal/mol): -1878.6665646321
Atomization energy at 298.15 K (kcal/mol): -1890.104798684
Atomization enthalpy at 298.15 K (kcal/mol): -1901.366075198
Atomization free energy at 298.15 K (kcal/mol): -1745.395575703