Molecule SMILES: CC12CC(C1)CC2=NO
Rotational constants A, B, C (GHz): 2.61673, 1.50893, 1.13526
Dipole moment mu (Debye): 0.9797
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1133.0664
Zero-point vibrational energy (Hartree): 0.171515
Internal energy at 0 K (Hartree): -403.109305
Internal energy at 298.15 K (Hartree): -403.101041
Enthalpy at 298.15 K (Hartree): -403.100097
Free energy at 298.15 K (Hartree): -403.141689
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1901.6396691221
Atomization energy at 298.15 K (kcal/mol): -1914.2293821891
Atomization enthalpy at 298.15 K (kcal/mol): -1925.491286212
Atomization free energy at 298.15 K (kcal/mol): -1765.7124345961