Molecule SMILES: O=C1OC2C3CN3C12
Rotational constants A, B, C (GHz): 4.42003, 2.13262, 1.90597
Dipole moment mu (Debye): 3.3543
Isotropic polarizability alpha (Bohr^3): 56.53
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 703.9213
Zero-point vibrational energy (Hartree): 0.096736
Internal energy at 0 K (Hartree): -398.551188
Internal energy at 298.15 K (Hartree): -398.545486
Enthalpy at 298.15 K (Hartree): -398.544542
Free energy at 298.15 K (Hartree): -398.580967
Heat capacity at 298.15 K (cal/mol K): 22.256
Atomization energy at 0 K (kcal/mol): -1319.6162864961
Atomization energy at 298.15 K (kcal/mol): -1327.592553395
Atomization enthalpy at 298.15 K (kcal/mol): -1334.704112892
Atomization free energy at 298.15 K (kcal/mol): -1231.038371074