Molecule SMILES: CC12C3CC1C(=NO)C23
Rotational constants A, B, C (GHz): 3.11836, 1.27945, 1.16249
Dipole moment mu (Debye): 1.8265
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 1132.9206
Zero-point vibrational energy (Hartree): 0.147408
Internal energy at 0 K (Hartree): -401.858639
Internal energy at 298.15 K (Hartree): -401.850578
Enthalpy at 298.15 K (Hartree): -401.849634
Free energy at 298.15 K (Hartree): -401.891019
Heat capacity at 298.15 K (cal/mol K): 31.507
Atomization energy at 0 K (kcal/mol): -1744.687118042
Atomization energy at 298.15 K (kcal/mol): -1755.6271099481
Atomization enthalpy at 298.15 K (kcal/mol): -1765.703021961
Atomization free energy at 298.15 K (kcal/mol): -1622.1283352521