Molecule SMILES: C1CC2(C1)CC(=NO)C2
Rotational constants A, B, C (GHz): 4.56182, 0.8791, 0.84303
Dipole moment mu (Debye): 1.0276
Isotropic polarizability alpha (Bohr^3): 83.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1426.6293
Zero-point vibrational energy (Hartree): 0.16998
Internal energy at 0 K (Hartree): -403.086821
Internal energy at 298.15 K (Hartree): -403.078013
Enthalpy at 298.15 K (Hartree): -403.077069
Free energy at 298.15 K (Hartree): -403.122218
Heat capacity at 298.15 K (cal/mol K): 33.556
Atomization energy at 0 K (kcal/mol): -1887.530756766
Atomization energy at 298.15 K (kcal/mol): -1899.7791049371
Atomization enthalpy at 298.15 K (kcal/mol): -1911.04100896
Atomization free energy at 298.15 K (kcal/mol): -1753.494206857