Molecule SMILES: CN1C2C1C(=O)CC2O
Rotational constants A, B, C (GHz): 2.04509, 1.75219, 1.22506
Dipole moment mu (Debye): 3.3382
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2067
Electronic spatial extent r2 (Bohr^2): 1071.1547
Zero-point vibrational energy (Hartree): 0.146947
Internal energy at 0 K (Hartree): -439.072219
Internal energy at 298.15 K (Hartree): -439.063696
Enthalpy at 298.15 K (Hartree): -439.062751
Free energy at 298.15 K (Hartree): -439.105507
Heat capacity at 298.15 K (cal/mol K): 32.092
Atomization energy at 0 K (kcal/mol): -1742.0346374991
Atomization energy at 298.15 K (kcal/mol): -1752.684092738
Atomization enthalpy at 298.15 K (kcal/mol): -1762.759377242
Atomization free energy at 298.15 K (kcal/mol): -1619.789609209