Molecule SMILES: CC1C2OC2C(=O)N1C
Rotational constants A, B, C (GHz): 2.2394, 1.95291, 1.17302
Dipole moment mu (Debye): 4.0349
Isotropic polarizability alpha (Bohr^3): 72.35
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2475
Electronic spatial extent r2 (Bohr^2): 1056.981
Zero-point vibrational energy (Hartree): 0.147713
Internal energy at 0 K (Hartree): -439.10817
Internal energy at 298.15 K (Hartree): -439.09973
Enthalpy at 298.15 K (Hartree): -439.098786
Free energy at 298.15 K (Hartree): -439.141105
Heat capacity at 298.15 K (cal/mol K): 31.404
Atomization energy at 0 K (kcal/mol): -1764.594213558
Atomization energy at 298.15 K (kcal/mol): -1775.2957520441
Atomization enthalpy at 298.15 K (kcal/mol): -1785.371664057
Atomization free energy at 298.15 K (kcal/mol): -1642.127674591