Molecule SMILES: CNc1cnoc1OC
Rotational constants A, B, C (GHz): 2.49409, 1.36717, 0.92661
Dipole moment mu (Debye): 3.0467
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.197
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1260.4765
Zero-point vibrational energy (Hartree): 0.135513
Internal energy at 0 K (Hartree): -455.111838
Internal energy at 298.15 K (Hartree): -455.102634
Enthalpy at 298.15 K (Hartree): -455.10169
Free energy at 298.15 K (Hartree): -455.147325
Heat capacity at 298.15 K (cal/mol K): 31.811
Atomization energy at 0 K (kcal/mol): -1618.291745226
Atomization energy at 298.15 K (kcal/mol): -1627.624686583
Atomization enthalpy at 298.15 K (kcal/mol): -1637.1076025911
Atomization free energy at 298.15 K (kcal/mol): -1503.803983194