Molecule SMILES: CC12CCC1CC2=NO
Rotational constants A, B, C (GHz): 2.70238, 1.29967, 1.0934
Dipole moment mu (Debye): 0.8646
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1197.3513
Zero-point vibrational energy (Hartree): 0.169862
Internal energy at 0 K (Hartree): -403.089101
Internal energy at 298.15 K (Hartree): -403.080129
Enthalpy at 298.15 K (Hartree): -403.079185
Free energy at 298.15 K (Hartree): -403.122984
Heat capacity at 298.15 K (cal/mol K): 34.211
Atomization energy at 0 K (kcal/mol): -1888.9614772861
Atomization energy at 298.15 K (kcal/mol): -1901.1069139811
Atomization enthalpy at 298.15 K (kcal/mol): -1912.368818004
Atomization free energy at 298.15 K (kcal/mol): -1753.9748787511