Molecule SMILES: CC1CC1OC(N)=O
Rotational constants A, B, C (GHz): 3.84319, 1.31374, 1.25899
Dipole moment mu (Debye): 2.2648
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): 0.056
HOMO-LUMO gap (Hartree): 0.3151
Electronic spatial extent r2 (Bohr^2): 1046.6674
Zero-point vibrational energy (Hartree): 0.141251
Internal energy at 0 K (Hartree): -401.031981
Internal energy at 298.15 K (Hartree): -401.023314
Enthalpy at 298.15 K (Hartree): -401.022369
Free energy at 298.15 K (Hartree): -401.066077
Heat capacity at 298.15 K (cal/mol K): 31.247
Atomization energy at 0 K (kcal/mol): -1620.632981305
Atomization energy at 298.15 K (kcal/mol): -1630.3028949951
Atomization enthalpy at 298.15 K (kcal/mol): -1639.7858110031
Atomization free energy at 298.15 K (kcal/mol): -1508.022098692