Molecule SMILES: O=CC1NC11COC1
Rotational constants A, B, C (GHz): 4.52403, 1.28974, 1.1876
Dipole moment mu (Debye): 2.5434
Isotropic polarizability alpha (Bohr^3): 62.98
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1008.8807
Zero-point vibrational energy (Hartree): 0.117914
Internal energy at 0 K (Hartree): -399.748806
Internal energy at 298.15 K (Hartree): -399.741368
Enthalpy at 298.15 K (Hartree): -399.740423
Free energy at 298.15 K (Hartree): -399.781152
Heat capacity at 298.15 K (cal/mol K): 26.524
Atomization energy at 0 K (kcal/mol): -1443.280740144
Atomization energy at 298.15 K (kcal/mol): -1451.9447569071
Atomization enthalpy at 298.15 K (kcal/mol): -1460.241680905
Atomization free energy at 298.15 K (kcal/mol): -1342.9426785531