Molecule SMILES: c1c[nH]nc1COC=O
Rotational constants A, B, C (GHz): 5.35768, 0.80918, 0.73446
Dipole moment mu (Debye): 5.06
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1455.0069
Zero-point vibrational energy (Hartree): 0.113851
Internal energy at 0 K (Hartree): -453.981502
Internal energy at 298.15 K (Hartree): -453.973437
Enthalpy at 298.15 K (Hartree): -453.972493
Free energy at 298.15 K (Hartree): -454.016361
Heat capacity at 298.15 K (cal/mol K): 28.036
Atomization energy at 0 K (kcal/mol): -1536.847352116
Atomization energy at 298.15 K (kcal/mol): -1545.117920736
Atomization enthalpy at 298.15 K (kcal/mol): -1553.414844734
Atomization free energy at 298.15 K (kcal/mol): -1435.3364762041