Molecule SMILES: CC1C2OC(=O)C12N
Rotational constants A, B, C (GHz): 2.68182, 2.20047, 1.68668
Dipole moment mu (Debye): 3.3244
Isotropic polarizability alpha (Bohr^3): 61.17
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0006
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 830.8473
Zero-point vibrational energy (Hartree): 0.118586
Internal energy at 0 K (Hartree): -399.791415
Internal energy at 298.15 K (Hartree): -399.783893
Enthalpy at 298.15 K (Hartree): -399.782949
Free energy at 298.15 K (Hartree): -399.822928
Heat capacity at 298.15 K (cal/mol K): 28.166
Atomization energy at 0 K (kcal/mol): -1470.018271125
Atomization energy at 298.15 K (kcal/mol): -1478.629577132
Atomization enthalpy at 298.15 K (kcal/mol): -1486.927128639
Atomization free energy at 298.15 K (kcal/mol): -1369.157494537