Molecule SMILES: CN=C1OC2CC(C)C12
Rotational constants A, B, C (GHz): 2.84085, 1.33688, 1.07892
Dipole moment mu (Debye): 2.1922
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1205.361
Zero-point vibrational energy (Hartree): 0.170546
Internal energy at 0 K (Hartree): -403.134322
Internal energy at 298.15 K (Hartree): -403.125351
Enthalpy at 298.15 K (Hartree): -403.124407
Free energy at 298.15 K (Hartree): -403.168476
Heat capacity at 298.15 K (cal/mol K): 33.011
Atomization energy at 0 K (kcal/mol): -1917.338061775
Atomization energy at 298.15 K (kcal/mol): -1929.484125979
Atomization enthalpy at 298.15 K (kcal/mol): -1940.746030002
Atomization free energy at 298.15 K (kcal/mol): -1782.521518179