Molecule SMILES: CC1(COCO1)C(N)=O
Rotational constants A, B, C (GHz): 2.64948, 1.38495, 1.25241
Dipole moment mu (Debye): 2.6073
Isotropic polarizability alpha (Bohr^3): 67.26
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0294
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1079.3134
Zero-point vibrational energy (Hartree): 0.14743
Internal energy at 0 K (Hartree): -476.260471
Internal energy at 298.15 K (Hartree): -476.251446
Enthalpy at 298.15 K (Hartree): -476.250502
Free energy at 298.15 K (Hartree): -476.294933
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1723.4886090041
Atomization energy at 298.15 K (kcal/mol): -1733.822427216
Atomization enthalpy at 298.15 K (kcal/mol): -1743.898339229
Atomization free energy at 298.15 K (kcal/mol): -1601.7242526081