Molecule SMILES: Cc1coc(=O)nc1O
Rotational constants A, B, C (GHz): 3.18816, 1.44372, 0.99986
Dipole moment mu (Debye): 5.0912
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): -0.0572
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1102.3901
Zero-point vibrational energy (Hartree): 0.101324
Internal energy at 0 K (Hartree): -473.902493
Internal energy at 298.15 K (Hartree): -473.894821
Enthalpy at 298.15 K (Hartree): -473.893877
Free energy at 298.15 K (Hartree): -473.934903
Heat capacity at 298.15 K (cal/mol K): 28.366
Atomization energy at 0 K (kcal/mol): -1499.5394320301
Atomization energy at 298.15 K (kcal/mol): -1507.168058943
Atomization enthalpy at 298.15 K (kcal/mol): -1514.871986936
Atomization free energy at 298.15 K (kcal/mol): -1403.22935071