Molecule SMILES: N1C2C1C1NC2C2OC12
Rotational constants A, B, C (GHz): 3.29133, 1.87939, 1.80204
Dipole moment mu (Debye): 4.1199
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 827.5382
Zero-point vibrational energy (Hartree): 0.140109
Internal energy at 0 K (Hartree): -417.929208
Internal energy at 298.15 K (Hartree): -417.923416
Enthalpy at 298.15 K (Hartree): -417.922472
Free energy at 298.15 K (Hartree): -417.958975
Heat capacity at 298.15 K (cal/mol K): 25.537
Atomization energy at 0 K (kcal/mol): -1640.365629319
Atomization energy at 298.15 K (kcal/mol): -1651.840258893
Atomization enthalpy at 298.15 K (kcal/mol): -1661.323174901
Atomization free energy at 298.15 K (kcal/mol): -1522.544539479