Molecule SMILES: NC(=O)C12CC1(O)CO2
Rotational constants A, B, C (GHz): 2.52774, 1.64296, 1.2626
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2499
Electronic spatial extent r2 (Bohr^2): 1009.8574
Zero-point vibrational energy (Hartree): 0.123127
Internal energy at 0 K (Hartree): -475.007772
Internal energy at 298.15 K (Hartree): -474.999294
Enthalpy at 298.15 K (Hartree): -474.99835
Free energy at 298.15 K (Hartree): -475.040883
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1565.260332127
Atomization energy at 298.15 K (kcal/mol): -1574.160292274
Atomization enthalpy at 298.15 K (kcal/mol): -1583.050212277
Atomization free energy at 298.15 K (kcal/mol): -1456.019172844