Molecule SMILES: OCC1(O)CNC1C#C
Rotational constants A, B, C (GHz): 2.2954, 1.31938, 1.0919
Dipole moment mu (Debye): 1.3911
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1179.1423
Zero-point vibrational energy (Hartree): 0.145836
Internal energy at 0 K (Hartree): -439.014539
Internal energy at 298.15 K (Hartree): -439.005153
Enthalpy at 298.15 K (Hartree): -439.004209
Free energy at 298.15 K (Hartree): -439.048469
Heat capacity at 298.15 K (cal/mol K): 35.304
Atomization energy at 0 K (kcal/mol): -1705.8399183791
Atomization energy at 298.15 K (kcal/mol): -1715.947833351
Atomization enthalpy at 298.15 K (kcal/mol): -1726.023745364
Atomization free energy at 298.15 K (kcal/mol): -1583.997750867