Molecule SMILES: CC(=NO)C(C)(C)OC
Rotational constants A, B, C (GHz): 2.71063, 1.05235, 0.95383
Dipole moment mu (Debye): 1.1363
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1376.2938
Zero-point vibrational energy (Hartree): 0.189148
Internal energy at 0 K (Hartree): -441.442088
Internal energy at 298.15 K (Hartree): -441.43058
Enthalpy at 298.15 K (Hartree): -441.429636
Free energy at 298.15 K (Hartree): -441.479013
Heat capacity at 298.15 K (cal/mol K): 41.369
Atomization energy at 0 K (kcal/mol): -1973.4455239921
Atomization energy at 298.15 K (kcal/mol): -1985.7760758421
Atomization enthalpy at 298.15 K (kcal/mol): -1998.223971875
Atomization free energy at 298.15 K (kcal/mol): -1826.7408223911