Molecule SMILES: OCCN1CC1CC#C
Rotational constants A, B, C (GHz): 2.55286, 0.94661, 0.77316
Dipole moment mu (Debye): 2.9126
Isotropic polarizability alpha (Bohr^3): 81.77
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1511.4903
Zero-point vibrational energy (Hartree): 0.169125
Internal energy at 0 K (Hartree): -403.074447
Internal energy at 298.15 K (Hartree): -403.064659
Enthalpy at 298.15 K (Hartree): -403.063715
Free energy at 298.15 K (Hartree): -403.110005
Heat capacity at 298.15 K (cal/mol K): 35.965
Atomization energy at 0 K (kcal/mol): -1879.7659604
Atomization energy at 298.15 K (kcal/mol): -1891.399349751
Atomization enthalpy at 298.15 K (kcal/mol): -1902.661253774
Atomization free energy at 298.15 K (kcal/mol): -1745.83043944