Molecule SMILES: CCC1CC(C1)=NO
Rotational constants A, B, C (GHz): 6.87583, 0.94057, 0.86464
Dipole moment mu (Debye): 1.0773
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1342.7661
Zero-point vibrational energy (Hartree): 0.16393
Internal energy at 0 K (Hartree): -365.018451
Internal energy at 298.15 K (Hartree): -365.009625
Enthalpy at 298.15 K (Hartree): -365.008681
Free energy at 298.15 K (Hartree): -365.052342
Heat capacity at 298.15 K (cal/mol K): 32.32
Atomization energy at 0 K (kcal/mol): -1748.4760173841
Atomization energy at 298.15 K (kcal/mol): -1759.8238901401
Atomization enthalpy at 298.15 K (kcal/mol): -1770.493425667
Atomization free energy at 298.15 K (kcal/mol): -1622.6215573261