Molecule SMILES: C1CC1c2noc(=O)o2
Rotational constants A, B, C (GHz): 5.55436, 1.00916, 0.91357
Dipole moment mu (Debye): 4.8786
Isotropic polarizability alpha (Bohr^3): 64.48
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1226.9872
Zero-point vibrational energy (Hartree): 0.101065
Internal energy at 0 K (Hartree): -473.830613
Internal energy at 298.15 K (Hartree): -473.823299
Enthalpy at 298.15 K (Hartree): -473.822354
Free energy at 298.15 K (Hartree): -473.863595
Heat capacity at 298.15 K (cal/mol K): 26.588
Atomization energy at 0 K (kcal/mol): -1454.4340851101
Atomization energy at 298.15 K (kcal/mol): -1462.287360245
Atomization enthalpy at 298.15 K (kcal/mol): -1469.990660729
Atomization free energy at 298.15 K (kcal/mol): -1358.482938938