Molecule SMILES: CC1(CCC1=NO)C
Rotational constants A, B, C (GHz): 3.10827, 1.53033, 1.33934
Dipole moment mu (Debye): 0.7395
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2503
Electronic spatial extent r2 (Bohr^2): 1026.1629
Zero-point vibrational energy (Hartree): 0.163126
Internal energy at 0 K (Hartree): -365.021618
Internal energy at 298.15 K (Hartree): -365.012529
Enthalpy at 298.15 K (Hartree): -365.011585
Free energy at 298.15 K (Hartree): -365.056651
Heat capacity at 298.15 K (cal/mol K): 33.427
Atomization energy at 0 K (kcal/mol): -1750.4633383871
Atomization energy at 298.15 K (kcal/mol): -1761.646176276
Atomization enthalpy at 298.15 K (kcal/mol): -1772.315711803
Atomization free energy at 298.15 K (kcal/mol): -1625.3254936071