Molecule SMILES: CC1C(O)COC1=N
Rotational constants A, B, C (GHz): 3.36747, 1.86047, 1.37487
Dipole moment mu (Debye): 3.4788
Isotropic polarizability alpha (Bohr^3): 65.24
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 910.6747
Zero-point vibrational energy (Hartree): 0.142848
Internal energy at 0 K (Hartree): -401.017452
Internal energy at 298.15 K (Hartree): -401.009505
Enthalpy at 298.15 K (Hartree): -401.008561
Free energy at 298.15 K (Hartree): -401.049642
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1611.5159030441
Atomization energy at 298.15 K (kcal/mol): -1621.637623214
Atomization enthalpy at 298.15 K (kcal/mol): -1631.121166731
Atomization free energy at 298.15 K (kcal/mol): -1497.708988277