Molecule SMILES: CC(C#C)C(O)C1CN1
Rotational constants A, B, C (GHz): 3.51542, 1.01831, 0.90896
Dipole moment mu (Debye): 2.1465
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0405
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1335.0483
Zero-point vibrational energy (Hartree): 0.169405
Internal energy at 0 K (Hartree): -403.085628
Internal energy at 298.15 K (Hartree): -403.075791
Enthalpy at 298.15 K (Hartree): -403.074847
Free energy at 298.15 K (Hartree): -403.120154
Heat capacity at 298.15 K (cal/mol K): 36.775
Atomization energy at 0 K (kcal/mol): -1886.7821385291
Atomization energy at 298.15 K (kcal/mol): -1898.384779939
Atomization enthalpy at 298.15 K (kcal/mol): -1909.646683962
Atomization free energy at 298.15 K (kcal/mol): -1752.1990282811