Molecule SMILES: CC12CC(CC1)C2=NO
Rotational constants A, B, C (GHz): 2.40034, 1.51552, 1.18823
Dipole moment mu (Debye): 1.0692
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2629
Electronic spatial extent r2 (Bohr^2): 1132.6919
Zero-point vibrational energy (Hartree): 0.171534
Internal energy at 0 K (Hartree): -403.101596
Internal energy at 298.15 K (Hartree): -403.093141
Enthalpy at 298.15 K (Hartree): -403.092196
Free energy at 298.15 K (Hartree): -403.134233
Heat capacity at 298.15 K (cal/mol K): 33.302
Atomization energy at 0 K (kcal/mol): -1896.8022022411
Atomization energy at 298.15 K (kcal/mol): -1909.2720610891
Atomization enthalpy at 298.15 K (kcal/mol): -1920.533337603
Atomization free energy at 298.15 K (kcal/mol): -1761.0337274921