Molecule SMILES: CC1C(CC=O)OC1=N
Rotational constants A, B, C (GHz): 3.31897, 0.9411, 0.7885
Dipole moment mu (Debye): 1.481
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1426.8862
Zero-point vibrational energy (Hartree): 0.145782
Internal energy at 0 K (Hartree): -439.096901
Internal energy at 298.15 K (Hartree): -439.087594
Enthalpy at 298.15 K (Hartree): -439.086649
Free energy at 298.15 K (Hartree): -439.13224
Heat capacity at 298.15 K (cal/mol K): 32.791
Atomization energy at 0 K (kcal/mol): -1757.5228146371
Atomization energy at 298.15 K (kcal/mol): -1767.6803028201
Atomization enthalpy at 298.15 K (kcal/mol): -1777.7555873241
Atomization free energy at 298.15 K (kcal/mol): -1636.5648073061