Molecule SMILES: C1N=C2OCCC3C1C23
Rotational constants A, B, C (GHz): 3.01234, 1.95531, 1.54395
Dipole moment mu (Debye): 3.3513
Isotropic polarizability alpha (Bohr^3): 74.52
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 899.7046
Zero-point vibrational energy (Hartree): 0.151308
Internal energy at 0 K (Hartree): -401.925369
Internal energy at 298.15 K (Hartree): -401.918897
Enthalpy at 298.15 K (Hartree): -401.917953
Free energy at 298.15 K (Hartree): -401.955904
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1786.560793612
Atomization energy at 298.15 K (kcal/mol): -1798.497897319
Atomization enthalpy at 298.15 K (kcal/mol): -1808.573809332
Atomization free energy at 298.15 K (kcal/mol): -1662.844256717