Molecule SMILES: CCC(C)C1=CC=NO1
Rotational constants A, B, C (GHz): 3.72285, 0.93497, 0.91109
Dipole moment mu (Debye): 3.0227
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1400.462
Zero-point vibrational energy (Hartree): 0.170734
Internal energy at 0 K (Hartree): -403.15854
Internal energy at 298.15 K (Hartree): -403.149333
Enthalpy at 298.15 K (Hartree): -403.148389
Free energy at 298.15 K (Hartree): -403.193339
Heat capacity at 298.15 K (cal/mol K): 33.521
Atomization energy at 0 K (kcal/mol): -1932.5350747371
Atomization energy at 298.15 K (kcal/mol): -1944.5330468171
Atomization enthalpy at 298.15 K (kcal/mol): -1955.79495084
Atomization free energy at 298.15 K (kcal/mol): -1798.1232744461