Molecule SMILES: c1cn[nH]c1OCC=O
Rotational constants A, B, C (GHz): 4.29134, 0.96634, 0.83792
Dipole moment mu (Debye): 2.2065
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.1824
Electronic spatial extent r2 (Bohr^2): 1303.3348
Zero-point vibrational energy (Hartree): 0.112722
Internal energy at 0 K (Hartree): -453.953006
Internal energy at 298.15 K (Hartree): -453.944897
Enthalpy at 298.15 K (Hartree): -453.943952
Free energy at 298.15 K (Hartree): -453.987091
Heat capacity at 298.15 K (cal/mol K): 28.741
Atomization energy at 0 K (kcal/mol): -1518.9658556521
Atomization energy at 298.15 K (kcal/mol): -1527.2088138761
Atomization enthalpy at 298.15 K (kcal/mol): -1535.5051103651
Atomization free energy at 298.15 K (kcal/mol): -1416.969287774