Molecule SMILES: CNc1coc(c1O)N
Rotational constants A, B, C (GHz): 3.22124, 1.20866, 0.88962
Dipole moment mu (Debye): 1.3837
Isotropic polarizability alpha (Bohr^3): 73.13
HOMO energy (Hartree): -0.1701
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1274.2286
Zero-point vibrational energy (Hartree): 0.135811
Internal energy at 0 K (Hartree): -455.148127
Internal energy at 298.15 K (Hartree): -455.138737
Enthalpy at 298.15 K (Hartree): -455.137793
Free energy at 298.15 K (Hartree): -455.182014
Heat capacity at 298.15 K (cal/mol K): 34.451
Atomization energy at 0 K (kcal/mol): -1641.063419327
Atomization energy at 298.15 K (kcal/mol): -1650.27964401
Atomization enthalpy at 298.15 K (kcal/mol): -1659.762560018
Atomization free energy at 298.15 K (kcal/mol): -1525.571642895