Molecule SMILES: O=C1OC2CN3C2C13
Rotational constants A, B, C (GHz): 4.46039, 2.2825, 1.93719
Dipole moment mu (Debye): 3.7965
Isotropic polarizability alpha (Bohr^3): 56.74
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 685.9552
Zero-point vibrational energy (Hartree): 0.097854
Internal energy at 0 K (Hartree): -398.58262
Internal energy at 298.15 K (Hartree): -398.577256
Enthalpy at 298.15 K (Hartree): -398.576312
Free energy at 298.15 K (Hartree): -398.612019
Heat capacity at 298.15 K (cal/mol K): 21.349
Atomization energy at 0 K (kcal/mol): -1339.3401493841
Atomization energy at 298.15 K (kcal/mol): -1347.528514325
Atomization enthalpy at 298.15 K (kcal/mol): -1354.640073822
Atomization free energy at 298.15 K (kcal/mol): -1250.523780542