Molecule SMILES: CCC1CC(C)C1=NO
Rotational constants A, B, C (GHz): 2.12417, 1.27189, 0.8847
Dipole moment mu (Debye): 0.66
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1402.6293
Zero-point vibrational energy (Hartree): 0.192352
Internal energy at 0 K (Hartree): -404.309544
Internal energy at 298.15 K (Hartree): -404.299307
Enthalpy at 298.15 K (Hartree): -404.298363
Free energy at 298.15 K (Hartree): -404.345119
Heat capacity at 298.15 K (cal/mol K): 37.767
Atomization energy at 0 K (kcal/mol): -2026.9488238591
Atomization energy at 298.15 K (kcal/mol): -2040.0775671571
Atomization enthalpy at 298.15 K (kcal/mol): -2052.52546319
Atomization free energy at 298.15 K (kcal/mol): -1879.6530087801