Molecule SMILES: CCC(C)C1=NC=NO1
Rotational constants A, B, C (GHz): 3.77293, 0.96043, 0.92645
Dipole moment mu (Debye): 2.0953
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2824
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1361.6332
Zero-point vibrational energy (Hartree): 0.15931
Internal energy at 0 K (Hartree): -419.224067
Internal energy at 298.15 K (Hartree): -419.214982
Enthalpy at 298.15 K (Hartree): -419.214038
Free energy at 298.15 K (Hartree): -419.259153
Heat capacity at 298.15 K (cal/mol K): 32.354
Atomization energy at 0 K (kcal/mol): -1825.049685636
Atomization energy at 298.15 K (kcal/mol): -1836.2350335611
Atomization enthalpy at 298.15 K (kcal/mol): -1846.9039415791
Atomization free energy at 298.15 K (kcal/mol): -1697.1953543951