Molecule SMILES: CCC(C)C1=NOC=N1
Rotational constants A, B, C (GHz): 3.8812, 0.98976, 0.84791
Dipole moment mu (Debye): 0.9885
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2892
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1389.0352
Zero-point vibrational energy (Hartree): 0.159279
Internal energy at 0 K (Hartree): -419.221689
Internal energy at 298.15 K (Hartree): -419.212702
Enthalpy at 298.15 K (Hartree): -419.211758
Free energy at 298.15 K (Hartree): -419.256242
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1823.5574692341
Atomization energy at 298.15 K (kcal/mol): -1834.804313041
Atomization enthalpy at 298.15 K (kcal/mol): -1845.473221059
Atomization free energy at 298.15 K (kcal/mol): -1695.3686756961