Molecule SMILES: O=C1OC=C2C3CC3N12
Rotational constants A, B, C (GHz): 3.50408, 1.67595, 1.25559
Dipole moment mu (Debye): 5.3745
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2147
LUMO energy (Hartree): 0.0078
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 942.1434
Zero-point vibrational energy (Hartree): 0.102545
Internal energy at 0 K (Hartree): -436.663729
Internal energy at 298.15 K (Hartree): -436.657322
Enthalpy at 298.15 K (Hartree): -436.656378
Free energy at 298.15 K (Hartree): -436.694671
Heat capacity at 298.15 K (cal/mol K): 25.261
Atomization energy at 0 K (kcal/mol): -1486.3887259171
Atomization energy at 298.15 K (kcal/mol): -1494.811779224
Atomization enthalpy at 298.15 K (kcal/mol): -1502.515707217
Atomization free energy at 298.15 K (kcal/mol): -1389.413485057