Molecule SMILES: c1coc2n1cc(n2)O
Rotational constants A, B, C (GHz): 5.4368, 1.34312, 1.07704
Dipole moment mu (Debye): 3.0657
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.1993
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 1012.1633
Zero-point vibrational energy (Hartree): 0.091817
Internal energy at 0 K (Hartree): -452.778679
Internal energy at 298.15 K (Hartree): -452.772226
Enthalpy at 298.15 K (Hartree): -452.771282
Free energy at 298.15 K (Hartree): -452.809327
Heat capacity at 298.15 K (cal/mol K): 25.514
Atomization energy at 0 K (kcal/mol): -1409.9167141231
Atomization energy at 298.15 K (kcal/mol): -1417.4217217631
Atomization enthalpy at 298.15 K (kcal/mol): -1424.532653751
Atomization free energy at 298.15 K (kcal/mol): -1319.134359584