Molecule SMILES: CCCC1CC(C1)=NO
Rotational constants A, B, C (GHz): 6.0998, 0.60391, 0.57587
Dipole moment mu (Debye): 1.0973
Isotropic polarizability alpha (Bohr^3): 87.84
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1967.0884
Zero-point vibrational energy (Hartree): 0.192307
Internal energy at 0 K (Hartree): -404.306912
Internal energy at 298.15 K (Hartree): -404.296735
Enthalpy at 298.15 K (Hartree): -404.295791
Free energy at 298.15 K (Hartree): -404.343
Heat capacity at 298.15 K (cal/mol K): 37.193
Atomization energy at 0 K (kcal/mol): -2025.2972201711
Atomization energy at 298.15 K (kcal/mol): -2038.4636140091
Atomization enthalpy at 298.15 K (kcal/mol): -2050.911510042
Atomization free energy at 298.15 K (kcal/mol): -1878.3233172091