Molecule SMILES: O=CN1C=CC2OCC12
Rotational constants A, B, C (GHz): 3.82104, 1.29075, 1.05591
Dipole moment mu (Debye): 2.4067
Isotropic polarizability alpha (Bohr^3): 72.99
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 1096.2344
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -437.893563
Internal energy at 298.15 K (Hartree): -437.886287
Enthalpy at 298.15 K (Hartree): -437.885343
Free energy at 298.15 K (Hartree): -437.925802
Heat capacity at 298.15 K (cal/mol K): 27.24
Atomization energy at 0 K (kcal/mol): -1630.269009509
Atomization energy at 298.15 K (kcal/mol): -1639.9238629831
Atomization enthalpy at 298.15 K (kcal/mol): -1648.813782986
Atomization free energy at 298.15 K (kcal/mol): -1520.73668605