Molecule SMILES: CCC(C)C1=CN=NO1
Rotational constants A, B, C (GHz): 3.80259, 0.9309, 0.90204
Dipole moment mu (Debye): 4.1854
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 1384.0255
Zero-point vibrational energy (Hartree): 0.158227
Internal energy at 0 K (Hartree): -419.20063
Internal energy at 298.15 K (Hartree): -419.191448
Enthalpy at 298.15 K (Hartree): -419.190504
Free energy at 298.15 K (Hartree): -419.23537
Heat capacity at 298.15 K (cal/mol K): 33.071
Atomization energy at 0 K (kcal/mol): -1810.342757203
Atomization energy at 298.15 K (kcal/mol): -1821.467236755
Atomization enthalpy at 298.15 K (kcal/mol): -1832.136144773
Atomization free energy at 298.15 K (kcal/mol): -1682.2713078481