Molecule SMILES: CC1C2CC2(C)C1=NO
Rotational constants A, B, C (GHz): 2.23009, 1.55896, 1.02793
Dipole moment mu (Debye): 1.0613
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 1212.2181
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -403.088719
Internal energy at 298.15 K (Hartree): -403.079283
Enthalpy at 298.15 K (Hartree): -403.078339
Free energy at 298.15 K (Hartree): -403.122463
Heat capacity at 298.15 K (cal/mol K): 35.697
Atomization energy at 0 K (kcal/mol): -1888.7217688481
Atomization energy at 298.15 K (kcal/mol): -1900.5760413671
Atomization enthalpy at 298.15 K (kcal/mol): -1911.83794539
Atomization free energy at 298.15 K (kcal/mol): -1753.6479465621