Molecule SMILES: COC(=O)c1nnon1
Rotational constants A, B, C (GHz): 4.8596, 1.07392, 0.88446
Dipole moment mu (Debye): 3.0525
Isotropic polarizability alpha (Bohr^3): 58.15
HOMO energy (Hartree): -0.309
LUMO energy (Hartree): -0.0949
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1204.0549
Zero-point vibrational energy (Hartree): 0.075861
Internal energy at 0 K (Hartree): -505.902643
Internal energy at 298.15 K (Hartree): -505.894738
Enthalpy at 298.15 K (Hartree): -505.893794
Free energy at 298.15 K (Hartree): -505.936402
Heat capacity at 298.15 K (cal/mol K): 26.377
Atomization energy at 0 K (kcal/mol): -1202.4252156921
Atomization energy at 298.15 K (kcal/mol): -1208.129272502
Atomization enthalpy at 298.15 K (kcal/mol): -1214.647208485
Atomization free energy at 298.15 K (kcal/mol): -1119.716391947