Molecule SMILES: C(Cn1nnnn1)CO
Rotational constants A, B, C (GHz): 5.81109, 0.68923, 0.67524
Dipole moment mu (Debye): 6.1017
Isotropic polarizability alpha (Bohr^3): 66.76
HOMO energy (Hartree): -0.2884
LUMO energy (Hartree): -0.0437
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1622.0428
Zero-point vibrational energy (Hartree): 0.124204
Internal energy at 0 K (Hartree): -467.325257
Internal energy at 298.15 K (Hartree): -467.316519
Enthalpy at 298.15 K (Hartree): -467.315575
Free energy at 298.15 K (Hartree): -467.361105
Heat capacity at 298.15 K (cal/mol K): 29.278
Atomization energy at 0 K (kcal/mol): -1442.734807314
Atomization energy at 298.15 K (kcal/mol): -1451.4703601031
Atomization enthalpy at 298.15 K (kcal/mol): -1460.3602801061
Atomization free energy at 298.15 K (kcal/mol): -1334.490759832