Molecule SMILES: CC(=NO)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.7933, 0.9308, 0.84919
Dipole moment mu (Debye): 0.5406
Isotropic polarizability alpha (Bohr^3): 88.74
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1518.5343
Zero-point vibrational energy (Hartree): 0.213419
Internal energy at 0 K (Hartree): -405.527293
Internal energy at 298.15 K (Hartree): -405.515875
Enthalpy at 298.15 K (Hartree): -405.514931
Free energy at 298.15 K (Hartree): -405.563753
Heat capacity at 298.15 K (cal/mol K): 42.52
Atomization energy at 0 K (kcal/mol): -2163.2456611861
Atomization energy at 298.15 K (kcal/mol): -2177.4104218431
Atomization enthalpy at 298.15 K (kcal/mol): -2191.044309886
Atomization free energy at 298.15 K (kcal/mol): -2003.1342298001