Molecule SMILES: CC1C(O)C2C1OC2=N
Rotational constants A, B, C (GHz): 2.38894, 1.70018, 1.38846
Dipole moment mu (Debye): 2.5201
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 1006.5445
Zero-point vibrational energy (Hartree): 0.147783
Internal energy at 0 K (Hartree): -439.068665
Internal energy at 298.15 K (Hartree): -439.060374
Enthalpy at 298.15 K (Hartree): -439.05943
Free energy at 298.15 K (Hartree): -439.101609
Heat capacity at 298.15 K (cal/mol K): 31.494
Atomization energy at 0 K (kcal/mol): -1739.8044705131
Atomization energy at 298.15 K (kcal/mol): -1750.5995078401
Atomization enthalpy at 298.15 K (kcal/mol): -1760.675419853
Atomization free energy at 298.15 K (kcal/mol): -1617.343579127