Molecule SMILES: CCC(C)(C)C(=NO)C
Rotational constants A, B, C (GHz): 2.6042, 0.99078, 0.92395
Dipole moment mu (Debye): 0.5863
Isotropic polarizability alpha (Bohr^3): 88.69
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1457.0861
Zero-point vibrational energy (Hartree): 0.213584
Internal energy at 0 K (Hartree): -405.523577
Internal energy at 298.15 K (Hartree): -405.512034
Enthalpy at 298.15 K (Hartree): -405.51109
Free energy at 298.15 K (Hartree): -405.559957
Heat capacity at 298.15 K (cal/mol K): 42.733
Atomization energy at 0 K (kcal/mol): -2160.9138377421
Atomization energy at 298.15 K (kcal/mol): -2175.0001597741
Atomization enthalpy at 298.15 K (kcal/mol): -2188.634047817
Atomization free energy at 298.15 K (kcal/mol): -2000.7522056361