Molecule SMILES: CC12CN=C3OC1(C)C23
Rotational constants A, B, C (GHz): 2.37767, 2.15368, 1.32353
Dipole moment mu (Debye): 4.1062
Isotropic polarizability alpha (Bohr^3): 77.54
HOMO energy (Hartree): -0.2115
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1651
Electronic spatial extent r2 (Bohr^2): 983.8056
Zero-point vibrational energy (Hartree): 0.144815
Internal energy at 0 K (Hartree): -401.822943
Internal energy at 298.15 K (Hartree): -401.814655
Enthalpy at 298.15 K (Hartree): -401.813711
Free energy at 298.15 K (Hartree): -401.855093
Heat capacity at 298.15 K (cal/mol K): 32.3
Atomization energy at 0 K (kcal/mol): -1722.287556778
Atomization energy at 298.15 K (kcal/mol): -1733.0851041411
Atomization enthalpy at 298.15 K (kcal/mol): -1743.161016154
Atomization free energy at 298.15 K (kcal/mol): -1599.584446918