Molecule SMILES: CN=C1OC(C)C11CC1
Rotational constants A, B, C (GHz): 2.3748, 1.39328, 0.99691
Dipole moment mu (Debye): 2.365
Isotropic polarizability alpha (Bohr^3): 83.7
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1269.8399
Zero-point vibrational energy (Hartree): 0.169581
Internal energy at 0 K (Hartree): -403.139242
Internal energy at 298.15 K (Hartree): -403.129761
Enthalpy at 298.15 K (Hartree): -403.128816
Free energy at 298.15 K (Hartree): -403.173722
Heat capacity at 298.15 K (cal/mol K): 34.521
Atomization energy at 0 K (kcal/mol): -1920.425406055
Atomization energy at 298.15 K (kcal/mol): -1932.251440669
Atomization enthalpy at 298.15 K (kcal/mol): -1943.512717183
Atomization free energy at 298.15 K (kcal/mol): -1785.813430393