Molecule SMILES: NC(=O)C12OC1C1CC21
Rotational constants A, B, C (GHz): 3.6088, 1.36385, 1.13639
Dipole moment mu (Debye): 4.1437
Isotropic polarizability alpha (Bohr^3): 68.88
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2392
Electronic spatial extent r2 (Bohr^2): 1064.5941
Zero-point vibrational energy (Hartree): 0.12362
Internal energy at 0 K (Hartree): -437.833883
Internal energy at 298.15 K (Hartree): -437.8261
Enthalpy at 298.15 K (Hartree): -437.825155
Free energy at 298.15 K (Hartree): -437.866434
Heat capacity at 298.15 K (cal/mol K): 30.254
Atomization energy at 0 K (kcal/mol): -1592.819272389
Atomization energy at 298.15 K (kcal/mol): -1602.1559788
Atomization enthalpy at 298.15 K (kcal/mol): -1611.045271294
Atomization free energy at 298.15 K (kcal/mol): -1483.482731738