Molecule SMILES: C#CCCOC(=O)N
Rotational constants A, B, C (GHz): 7.75828, 0.82085, 0.74939
Dipole moment mu (Debye): 2.6475
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1420.943
Zero-point vibrational energy (Hartree): 0.116958
Internal energy at 0 K (Hartree): -399.811071
Internal energy at 298.15 K (Hartree): -399.802058
Enthalpy at 298.15 K (Hartree): -399.801114
Free energy at 298.15 K (Hartree): -399.845901
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1482.352588029
Atomization energy at 298.15 K (kcal/mol): -1490.028278117
Atomization enthalpy at 298.15 K (kcal/mol): -1498.325829624
Atomization free energy at 298.15 K (kcal/mol): -1383.573258794