Molecule SMILES: CC(C)CC(=O)OC=N
Rotational constants A, B, C (GHz): 4.41445, 0.70051, 0.65546
Dipole moment mu (Debye): 1.1724
Isotropic polarizability alpha (Bohr^3): 79.33
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 1766.9489
Zero-point vibrational energy (Hartree): 0.16817
Internal energy at 0 K (Hartree): -440.33191
Internal energy at 298.15 K (Hartree): -440.321452
Enthalpy at 298.15 K (Hartree): -440.320508
Free energy at 298.15 K (Hartree): -440.368675
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -1904.6504573041
Atomization energy at 298.15 K (kcal/mol): -1915.8627881161
Atomization enthalpy at 298.15 K (kcal/mol): -1927.1246921391
Atomization free energy at 298.15 K (kcal/mol): -1771.2163160351