Molecule SMILES: CC12OCC1C2C(N)=O
Rotational constants A, B, C (GHz): 2.66697, 1.43926, 1.13378
Dipole moment mu (Debye): 3.8202
Isotropic polarizability alpha (Bohr^3): 73.06
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1123.0103
Zero-point vibrational energy (Hartree): 0.146846
Internal energy at 0 K (Hartree): -439.078458
Internal energy at 298.15 K (Hartree): -439.069586
Enthalpy at 298.15 K (Hartree): -439.068641
Free energy at 298.15 K (Hartree): -439.112695
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1745.9496661501
Atomization energy at 298.15 K (kcal/mol): -1756.3801207481
Atomization enthalpy at 298.15 K (kcal/mol): -1766.455405252
Atomization free energy at 298.15 K (kcal/mol): -1624.300143901