Molecule SMILES: C(c1nnon1)OC=O
Rotational constants A, B, C (GHz): 4.90698, 0.88826, 0.79736
Dipole moment mu (Debye): 3.5218
Isotropic polarizability alpha (Bohr^3): 57.8
HOMO energy (Hartree): -0.2994
LUMO energy (Hartree): -0.0902
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1313.9522
Zero-point vibrational energy (Hartree): 0.076045
Internal energy at 0 K (Hartree): -505.894145
Internal energy at 298.15 K (Hartree): -505.886474
Enthalpy at 298.15 K (Hartree): -505.88553
Free energy at 298.15 K (Hartree): -505.928348
Heat capacity at 298.15 K (cal/mol K): 25.55
Atomization energy at 0 K (kcal/mol): -1197.09264421
Atomization energy at 298.15 K (kcal/mol): -1202.943538126
Atomization enthalpy at 298.15 K (kcal/mol): -1209.461474109
Atomization free energy at 298.15 K (kcal/mol): -1114.6624344611