Molecule SMILES: CC12OC(=O)C1(N)C2O
Rotational constants A, B, C (GHz): 2.42192, 1.55898, 1.24001
Dipole moment mu (Debye): 3.4464
Isotropic polarizability alpha (Bohr^3): 65.79
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1042.1083
Zero-point vibrational energy (Hartree): 0.123015
Internal energy at 0 K (Hartree): -475.014851
Internal energy at 298.15 K (Hartree): -475.006231
Enthalpy at 298.15 K (Hartree): -475.005287
Free energy at 298.15 K (Hartree): -475.047701
Heat capacity at 298.15 K (cal/mol K): 32.382
Atomization energy at 0 K (kcal/mol): -1569.7024683381
Atomization energy at 298.15 K (kcal/mol): -1578.513322207
Atomization enthalpy at 298.15 K (kcal/mol): -1587.4032422101
Atomization free energy at 298.15 K (kcal/mol): -1460.297529206