Molecule SMILES: C(Cn1nnnn1)C=O
Rotational constants A, B, C (GHz): 6.65122, 0.73032, 0.69722
Dipole moment mu (Debye): 3.2371
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2812
LUMO energy (Hartree): -0.0612
HOMO-LUMO gap (Hartree): 0.22
Electronic spatial extent r2 (Bohr^2): 1507.0388
Zero-point vibrational energy (Hartree): 0.100145
Internal energy at 0 K (Hartree): -466.135388
Internal energy at 298.15 K (Hartree): -466.127242
Enthalpy at 298.15 K (Hartree): -466.126298
Free energy at 298.15 K (Hartree): -466.17074
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1323.932920907
Atomization energy at 298.15 K (kcal/mol): -1331.262853536
Atomization enthalpy at 298.15 K (kcal/mol): -1338.966781529
Atomization free energy at 298.15 K (kcal/mol): -1228.7485907331