Molecule SMILES: C1CCC(=NO)C1
Rotational constants A, B, C (GHz): 5.88512, 1.90585, 1.51808
Dipole moment mu (Debye): 0.9192
Isotropic polarizability alpha (Bohr^3): 63.6
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 805.7743
Zero-point vibrational energy (Hartree): 0.137803
Internal energy at 0 K (Hartree): -325.758431
Internal energy at 298.15 K (Hartree): -325.751655
Enthalpy at 298.15 K (Hartree): -325.750711
Free energy at 298.15 K (Hartree): -325.789148
Heat capacity at 298.15 K (cal/mol K): 25.597
Atomization energy at 0 K (kcal/mol): -1489.501798066
Atomization energy at 298.15 K (kcal/mol): -1499.469778531
Atomization enthalpy at 298.15 K (kcal/mol): -1508.360953552
Atomization free energy at 298.15 K (kcal/mol): -1384.153704619