Molecule SMILES: CC1CC(C)(C)C1=NO
Rotational constants A, B, C (GHz): 2.10259, 1.36737, 1.05413
Dipole moment mu (Debye): 0.649
Isotropic polarizability alpha (Bohr^3): 85.99
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1282.8441
Zero-point vibrational energy (Hartree): 0.191317
Internal energy at 0 K (Hartree): -404.312414
Internal energy at 298.15 K (Hartree): -404.301971
Enthalpy at 298.15 K (Hartree): -404.301027
Free energy at 298.15 K (Hartree): -404.347719
Heat capacity at 298.15 K (cal/mol K): 38.97
Atomization energy at 0 K (kcal/mol): -2028.7497746891
Atomization energy at 298.15 K (kcal/mol): -2041.7492511331
Atomization enthalpy at 298.15 K (kcal/mol): -2054.197147166
Atomization free energy at 298.15 K (kcal/mol): -1881.2845321801