Molecule SMILES: OCC1NC1CCC#C
Rotational constants A, B, C (GHz): 4.03266, 0.6377, 0.59514
Dipole moment mu (Debye): 2.0986
Isotropic polarizability alpha (Bohr^3): 82.16
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1864.5953
Zero-point vibrational energy (Hartree): 0.169623
Internal energy at 0 K (Hartree): -403.082668
Internal energy at 298.15 K (Hartree): -403.072589
Enthalpy at 298.15 K (Hartree): -403.071645
Free energy at 298.15 K (Hartree): -403.118908
Heat capacity at 298.15 K (cal/mol K): 36.36
Atomization energy at 0 K (kcal/mol): -1884.924711889
Atomization energy at 298.15 K (kcal/mol): -1896.375496121
Atomization enthalpy at 298.15 K (kcal/mol): -1907.637400144
Atomization free energy at 298.15 K (kcal/mol): -1751.417152067