Molecule SMILES: CCC1(C)CC(C1)=NO
Rotational constants A, B, C (GHz): 3.7056, 0.84377, 0.81747
Dipole moment mu (Debye): 1.0835
Isotropic polarizability alpha (Bohr^3): 86.82
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 1527.2852
Zero-point vibrational energy (Hartree): 0.191625
Internal energy at 0 K (Hartree): -404.308705
Internal energy at 298.15 K (Hartree): -404.298533
Enthalpy at 298.15 K (Hartree): -404.297589
Free energy at 298.15 K (Hartree): -404.344189
Heat capacity at 298.15 K (cal/mol K): 38.209
Atomization energy at 0 K (kcal/mol): -2026.4223438081
Atomization energy at 298.15 K (kcal/mol): -2039.5918751911
Atomization enthalpy at 298.15 K (kcal/mol): -2052.039771224
Atomization free energy at 298.15 K (kcal/mol): -1879.0694254101