Molecule SMILES: O=CC1CN=C2OCC12
Rotational constants A, B, C (GHz): 2.84257, 1.46792, 1.1256
Dipole moment mu (Debye): 2.5231
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1060.5733
Zero-point vibrational energy (Hartree): 0.124909
Internal energy at 0 K (Hartree): -437.860832
Internal energy at 298.15 K (Hartree): -437.853326
Enthalpy at 298.15 K (Hartree): -437.852381
Free energy at 298.15 K (Hartree): -437.893525
Heat capacity at 298.15 K (cal/mol K): 27.796
Atomization energy at 0 K (kcal/mol): -1609.7300124301
Atomization energy at 298.15 K (kcal/mol): -1619.2405388341
Atomization enthalpy at 298.15 K (kcal/mol): -1628.129831328
Atomization free energy at 298.15 K (kcal/mol): -1500.482578057