Molecule SMILES: CC1C(CC1(C)C)=NO
Rotational constants A, B, C (GHz): 2.47884, 1.15379, 0.97277
Dipole moment mu (Debye): 0.9728
Isotropic polarizability alpha (Bohr^3): 86.57
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1343.4025
Zero-point vibrational energy (Hartree): 0.191094
Internal energy at 0 K (Hartree): -404.311936
Internal energy at 298.15 K (Hartree): -404.301591
Enthalpy at 298.15 K (Hartree): -404.300647
Free energy at 298.15 K (Hartree): -404.346831
Heat capacity at 298.15 K (cal/mol K): 39.008
Atomization energy at 0 K (kcal/mol): -2028.4498253871
Atomization energy at 298.15 K (kcal/mol): -2041.5107977131
Atomization enthalpy at 298.15 K (kcal/mol): -2053.958693746
Atomization free energy at 298.15 K (kcal/mol): -1880.7273041881