Molecule SMILES: CCC(C)C1=NON=C1
Rotational constants A, B, C (GHz): 3.7427, 0.90943, 0.88286
Dipole moment mu (Debye): 3.9293
Isotropic polarizability alpha (Bohr^3): 76.91
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1407.1355
Zero-point vibrational energy (Hartree): 0.158582
Internal energy at 0 K (Hartree): -419.180845
Internal energy at 298.15 K (Hartree): -419.171741
Enthalpy at 298.15 K (Hartree): -419.170797
Free energy at 298.15 K (Hartree): -419.215804
Heat capacity at 298.15 K (cal/mol K): 32.663
Atomization energy at 0 K (kcal/mol): -1797.927491638
Atomization energy at 298.15 K (kcal/mol): -1809.1009168921
Atomization enthalpy at 298.15 K (kcal/mol): -1819.76982491
Atomization free energy at 298.15 K (kcal/mol): -1669.9934667541