Molecule SMILES: N=C1OC(C=O)C11CC1
Rotational constants A, B, C (GHz): 2.54241, 1.46143, 1.0559
Dipole moment mu (Debye): 0.7091
Isotropic polarizability alpha (Bohr^3): 71.57
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1119.8762
Zero-point vibrational energy (Hartree): 0.122796
Internal energy at 0 K (Hartree): -437.873626
Internal energy at 298.15 K (Hartree): -437.865293
Enthalpy at 298.15 K (Hartree): -437.864349
Free energy at 298.15 K (Hartree): -437.907308
Heat capacity at 298.15 K (cal/mol K): 30.189
Atomization energy at 0 K (kcal/mol): -1617.758362576
Atomization energy at 298.15 K (kcal/mol): -1626.749939037
Atomization enthalpy at 298.15 K (kcal/mol): -1635.63985904
Atomization free energy at 298.15 K (kcal/mol): -1509.131534604