Molecule SMILES: NC(=O)C1(O)CC2CC12
Rotational constants A, B, C (GHz): 2.70717, 1.53341, 1.24017
Dipole moment mu (Debye): 3.2216
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0281
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 1052.5736
Zero-point vibrational energy (Hartree): 0.147405
Internal energy at 0 K (Hartree): -439.088084
Internal energy at 298.15 K (Hartree): -439.079552
Enthalpy at 298.15 K (Hartree): -439.078608
Free energy at 298.15 K (Hartree): -439.121002
Heat capacity at 298.15 K (cal/mol K): 33.385
Atomization energy at 0 K (kcal/mol): -1751.990067784
Atomization energy at 298.15 K (kcal/mol): -1762.633875442
Atomization enthalpy at 298.15 K (kcal/mol): -1772.709787455
Atomization free energy at 298.15 K (kcal/mol): -1629.512861164