Molecule SMILES: CCC(C)OC(N)=O
Rotational constants A, B, C (GHz): 2.96175, 1.35721, 1.09918
Dipole moment mu (Debye): 2.3269
Isotropic polarizability alpha (Bohr^3): 68.34
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): 0.0595
HOMO-LUMO gap (Hartree): 0.3241
Electronic spatial extent r2 (Bohr^2): 1159.3083
Zero-point vibrational energy (Hartree): 0.163838
Internal energy at 0 K (Hartree): -402.261393
Internal energy at 298.15 K (Hartree): -402.251732
Enthalpy at 298.15 K (Hartree): -402.250788
Free energy at 298.15 K (Hartree): -402.296106
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1764.2484560991
Atomization energy at 298.15 K (kcal/mol): -1775.071731331
Atomization enthalpy at 298.15 K (kcal/mol): -1785.741266858
Atomization free energy at 298.15 K (kcal/mol): -1638.653784767