Molecule SMILES: C(COc1nnon1)O
Rotational constants A, B, C (GHz): 5.76387, 0.81001, 0.74379
Dipole moment mu (Debye): 2.4176
Isotropic polarizability alpha (Bohr^3): 60.25
HOMO energy (Hartree): -0.2898
LUMO energy (Hartree): -0.0728
HOMO-LUMO gap (Hartree): 0.217
Electronic spatial extent r2 (Bohr^2): 1436.2421
Zero-point vibrational energy (Hartree): 0.099836
Internal energy at 0 K (Hartree): -507.06699
Internal energy at 298.15 K (Hartree): -507.05892
Enthalpy at 298.15 K (Hartree): -507.057976
Free energy at 298.15 K (Hartree): -507.101035
Heat capacity at 298.15 K (cal/mol K): 28.033
Atomization energy at 0 K (kcal/mol): -1305.211817401
Atomization energy at 298.15 K (kcal/mol): -1312.589440714
Atomization enthalpy at 298.15 K (kcal/mol): -1320.293368707
Atomization free energy at 298.15 K (kcal/mol): -1209.3114994581