Molecule SMILES: O=CC1C2C3OCC3N12
Rotational constants A, B, C (GHz): 2.69716, 1.9452, 1.53425
Dipole moment mu (Debye): 2.8027
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 887.1341
Zero-point vibrational energy (Hartree): 0.124243
Internal energy at 0 K (Hartree): -437.791505
Internal energy at 298.15 K (Hartree): -437.784456
Enthalpy at 298.15 K (Hartree): -437.783512
Free energy at 298.15 K (Hartree): -437.822966
Heat capacity at 298.15 K (cal/mol K): 27.276
Atomization energy at 0 K (kcal/mol): -1566.226695987
Atomization energy at 298.15 K (kcal/mol): -1576.023994004
Atomization enthalpy at 298.15 K (kcal/mol): -1584.913914007
Atomization free energy at 298.15 K (kcal/mol): -1456.206170526