Molecule SMILES: CC1C2CC1(C)C2=NO
Rotational constants A, B, C (GHz): 2.70204, 1.23345, 1.03979
Dipole moment mu (Debye): 1.4856
Isotropic polarizability alpha (Bohr^3): 84.46
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0384
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1249.1519
Zero-point vibrational energy (Hartree): 0.169341
Internal energy at 0 K (Hartree): -403.057612
Internal energy at 298.15 K (Hartree): -403.048313
Enthalpy at 298.15 K (Hartree): -403.047369
Free energy at 298.15 K (Hartree): -403.091224
Heat capacity at 298.15 K (cal/mol K): 35.351
Atomization energy at 0 K (kcal/mol): -1869.2018463851
Atomization energy at 298.15 K (kcal/mol): -1881.1420876371
Atomization enthalpy at 298.15 K (kcal/mol): -1892.40399166
Atomization free energy at 298.15 K (kcal/mol): -1734.0451929111