Molecule SMILES: O=C1NC2COC2CO1
Rotational constants A, B, C (GHz): 3.18858, 1.53784, 1.2784
Dipole moment mu (Debye): 4.5467
Isotropic polarizability alpha (Bohr^3): 64.38
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 982.5065
Zero-point vibrational energy (Hartree): 0.126973
Internal energy at 0 K (Hartree): -475.046743
Internal energy at 298.15 K (Hartree): -475.039624
Enthalpy at 298.15 K (Hartree): -475.03868
Free energy at 298.15 K (Hartree): -475.07881
Heat capacity at 298.15 K (cal/mol K): 26.966
Atomization energy at 0 K (kcal/mol): -1589.714985366
Atomization energy at 298.15 K (kcal/mol): -1599.467730244
Atomization enthalpy at 298.15 K (kcal/mol): -1608.357650247
Atomization free energy at 298.15 K (kcal/mol): -1479.818706687