Molecule SMILES: CCCn1c(=O)ocn1
Rotational constants A, B, C (GHz): 3.43308, 1.04095, 0.84697
Dipole moment mu (Debye): 2.7368
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1359.1887
Zero-point vibrational energy (Hartree): 0.136469
Internal energy at 0 K (Hartree): -455.189619
Internal energy at 298.15 K (Hartree): -455.181044
Enthalpy at 298.15 K (Hartree): -455.1801
Free energy at 298.15 K (Hartree): -455.224118
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1667.100022755
Atomization energy at 298.15 K (kcal/mol): -1676.827667273
Atomization enthalpy at 298.15 K (kcal/mol): -1686.310583281
Atomization free energy at 298.15 K (kcal/mol): -1551.992281831