Molecule SMILES: CC1(O)C2NC2C2OC12
Rotational constants A, B, C (GHz): 2.47595, 1.77989, 1.5398
Dipole moment mu (Debye): 1.8299
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 951.1417
Zero-point vibrational energy (Hartree): 0.147324
Internal energy at 0 K (Hartree): -439.035807
Internal energy at 298.15 K (Hartree): -439.027955
Enthalpy at 298.15 K (Hartree): -439.027011
Free energy at 298.15 K (Hartree): -439.067559
Heat capacity at 298.15 K (cal/mol K): 31.501
Atomization energy at 0 K (kcal/mol): -1719.185779791
Atomization energy at 298.15 K (kcal/mol): -1730.256293569
Atomization enthalpy at 298.15 K (kcal/mol): -1740.332205582
Atomization free energy at 298.15 K (kcal/mol): -1595.976897677