Molecule SMILES: CC1(O)C2OC1C1NC21
Rotational constants A, B, C (GHz): 2.88523, 1.88974, 1.47185
Dipole moment mu (Debye): 3.0027
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3036
Electronic spatial extent r2 (Bohr^2): 926.8501
Zero-point vibrational energy (Hartree): 0.148608
Internal energy at 0 K (Hartree): -439.016358
Internal energy at 298.15 K (Hartree): -439.00931
Enthalpy at 298.15 K (Hartree): -439.008365
Free energy at 298.15 K (Hartree): -439.047265
Heat capacity at 298.15 K (cal/mol K): 29.723
Atomization energy at 0 K (kcal/mol): -1706.9813572501
Atomization energy at 298.15 K (kcal/mol): -1718.556388264
Atomization enthalpy at 298.15 K (kcal/mol): -1728.631672768
Atomization free energy at 298.15 K (kcal/mol): -1583.242230031