Molecule SMILES: C1CN=C2OC3C(C1)C23
Rotational constants A, B, C (GHz): 2.97702, 1.91485, 1.47819
Dipole moment mu (Debye): 3.5955
Isotropic polarizability alpha (Bohr^3): 74.56
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 918.4687
Zero-point vibrational energy (Hartree): 0.150496
Internal energy at 0 K (Hartree): -401.89139
Internal energy at 298.15 K (Hartree): -401.884741
Enthalpy at 298.15 K (Hartree): -401.883797
Free energy at 298.15 K (Hartree): -401.922037
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1765.238665301
Atomization energy at 298.15 K (kcal/mol): -1777.0646999151
Atomization enthalpy at 298.15 K (kcal/mol): -1787.140611928
Atomization free energy at 298.15 K (kcal/mol): -1641.592409414