Molecule SMILES: c1cn2c(n1)COC2=O
Rotational constants A, B, C (GHz): 3.46183, 1.77368, 1.18157
Dipole moment mu (Debye): 1.4526
Isotropic polarizability alpha (Bohr^3): 64.46
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 937.4341
Zero-point vibrational energy (Hartree): 0.092814
Internal energy at 0 K (Hartree): -452.820925
Internal energy at 298.15 K (Hartree): -452.814706
Enthalpy at 298.15 K (Hartree): -452.813762
Free energy at 298.15 K (Hartree): -452.851748
Heat capacity at 298.15 K (cal/mol K): 23.57
Atomization energy at 0 K (kcal/mol): -1436.426459337
Atomization energy at 298.15 K (kcal/mol): -1444.078304083
Atomization enthalpy at 298.15 K (kcal/mol): -1451.189236071
Atomization free energy at 298.15 K (kcal/mol): -1345.753918873