Molecule SMILES: CN=C1OC2C3CC1C23
Rotational constants A, B, C (GHz): 4.10949, 1.34122, 1.19713
Dipole moment mu (Debye): 2.5498
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1079.9389
Zero-point vibrational energy (Hartree): 0.149309
Internal energy at 0 K (Hartree): -401.926743
Internal energy at 298.15 K (Hartree): -401.919348
Enthalpy at 298.15 K (Hartree): -401.918404
Free energy at 298.15 K (Hartree): -401.958885
Heat capacity at 298.15 K (cal/mol K): 28.736
Atomization energy at 0 K (kcal/mol): -1787.422990978
Atomization energy at 298.15 K (kcal/mol): -1798.780903878
Atomization enthalpy at 298.15 K (kcal/mol): -1808.856815891
Atomization free energy at 298.15 K (kcal/mol): -1664.714861046