Molecule SMILES: C#CCOCC(=O)N
Rotational constants A, B, C (GHz): 6.95694, 0.83686, 0.76524
Dipole moment mu (Debye): 4.379
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1409.2802
Zero-point vibrational energy (Hartree): 0.115495
Internal energy at 0 K (Hartree): -399.77244
Internal energy at 298.15 K (Hartree): -399.763124
Enthalpy at 298.15 K (Hartree): -399.76218
Free energy at 298.15 K (Hartree): -399.807993
Heat capacity at 298.15 K (cal/mol K): 31.594
Atomization energy at 0 K (kcal/mol): -1458.11128785
Atomization energy at 298.15 K (kcal/mol): -1465.596842711
Atomization enthalpy at 298.15 K (kcal/mol): -1473.894394218
Atomization free energy at 298.15 K (kcal/mol): -1359.785647622