Molecule SMILES: CCC1(CC1)C(=NO)C
Rotational constants A, B, C (GHz): 2.11253, 1.216, 1.04639
Dipole moment mu (Debye): 0.5641
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1320.3424
Zero-point vibrational energy (Hartree): 0.191401
Internal energy at 0 K (Hartree): -404.306852
Internal energy at 298.15 K (Hartree): -404.296265
Enthalpy at 298.15 K (Hartree): -404.295321
Free energy at 298.15 K (Hartree): -404.342789
Heat capacity at 298.15 K (cal/mol K): 38.911
Atomization energy at 0 K (kcal/mol): -2025.2595696311
Atomization energy at 298.15 K (kcal/mol): -2038.1686847791
Atomization enthalpy at 298.15 K (kcal/mol): -2050.616580812
Atomization free energy at 298.15 K (kcal/mol): -1878.1909128101