Molecule SMILES: C1C2NC2C2OC12
Rotational constants A, B, C (GHz): 4.87518, 3.29968, 2.58459
Dipole moment mu (Debye): 3.1947
Isotropic polarizability alpha (Bohr^3): 55.72
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 562.1889
Zero-point vibrational energy (Hartree): 0.115715
Internal energy at 0 K (Hartree): -324.528642
Internal energy at 298.15 K (Hartree): -324.523501
Enthalpy at 298.15 K (Hartree): -324.522557
Free energy at 298.15 K (Hartree): -324.557242
Heat capacity at 298.15 K (cal/mol K): 20.805
Atomization energy at 0 K (kcal/mol): -1345.649752379
Atomization energy at 298.15 K (kcal/mol): -1354.866604571
Atomization enthalpy at 298.15 K (kcal/mol): -1362.571787582
Atomization free energy at 298.15 K (kcal/mol): -1252.344184151