Molecule SMILES: CC(=NO)C(C)(C)C
Rotational constants A, B, C (GHz): 2.97037, 1.45312, 1.25456
Dipole moment mu (Debye): 0.5546
Isotropic polarizability alpha (Bohr^3): 77.68
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2586
Electronic spatial extent r2 (Bohr^2): 1098.6216
Zero-point vibrational energy (Hartree): 0.185185
Internal energy at 0 K (Hartree): -366.238594
Internal energy at 298.15 K (Hartree): -366.228499
Enthalpy at 298.15 K (Hartree): -366.227555
Free energy at 298.15 K (Hartree): -366.272699
Heat capacity at 298.15 K (cal/mol K): 37.732
Atomization energy at 0 K (kcal/mol): -1886.275111257
Atomization energy at 298.15 K (kcal/mol): -1898.60378058
Atomization enthalpy at 298.15 K (kcal/mol): -1910.459308117
Atomization free energy at 298.15 K (kcal/mol): -1747.183976353