Molecule SMILES: CC1OCC2NC2C1O
Rotational constants A, B, C (GHz): 2.53243, 1.70405, 1.21144
Dipole moment mu (Debye): 3.3828
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0614
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1073.6461
Zero-point vibrational energy (Hartree): 0.172718
Internal energy at 0 K (Hartree): -440.265584
Internal energy at 298.15 K (Hartree): -440.257443
Enthalpy at 298.15 K (Hartree): -440.256499
Free energy at 298.15 K (Hartree): -440.297907
Heat capacity at 298.15 K (cal/mol K): 32.391
Atomization energy at 0 K (kcal/mol): -1863.03029537
Atomization energy at 298.15 K (kcal/mol): -1875.6965645351
Atomization enthalpy at 298.15 K (kcal/mol): -1886.958468558
Atomization free energy at 298.15 K (kcal/mol): -1726.8087591231